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CAS No. : | 162787-61-3 | MDL No. : | MFCD00590092 |
Formula : | C8H9NO4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VESLFCBOKMWCRG-UHFFFAOYSA-N |
M.W : | 215.23 | Pubchem ID : | 786039 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.67 |
TPSA : | 91.85 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.43 cm/s |
Log Po/w (iLOGP) : | 0.45 |
Log Po/w (XLOGP3) : | 1.67 |
Log Po/w (WLOGP) : | 1.65 |
Log Po/w (MLOGP) : | -0.82 |
Log Po/w (SILICOS-IT) : | -0.22 |
Consensus Log Po/w : | 0.54 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.35 |
Solubility : | 0.971 mg/ml ; 0.00451 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.21 |
Solubility : | 0.132 mg/ml ; 0.000612 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.14 |
Solubility : | 1.55 mg/ml ; 0.00721 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.76 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | (Synthesis of Exemplified Compound (1)); To 100 g of anthranylic acid, 1,000 mL of an aqueous saturated sodium hydrogencarbonate solution was added and to this aqueous solution, 85 mL of methanesulfonyl chloride was added dropwise at 0 C., followed by stirring at 0 C. for 2 hours. To the resulting reaction solution, 50 mL of hydrochloric acid (35 mass %) was added, and the obtained solid was filtered and washed with water to obtain 142 g of Synthesis Intermediate A (yield: 90%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Step 5: l-(2-Methanesulfonylamino-benzoyl)-piperidine-3-carboxylic acid ethyl ester; [00337] A solution of 2-methanesulfonylamino-benzoic acid (2 g, 9.3 mmol) in DCM (30 mL) was treated with l,l '-carbonyldiimidazole (1.53 g, 9.3 mmol) and the solution stirred for 30 min. After this time piperidine-3-carboxylic acid ethyl ester (1.44 mL, 9.3 mmol) was added, and the mixture stirred for a further 1 h. The solution was then diluted with DCM, washed with saturated sodium bicarbonate, 2N hydrochloric acid and brine, then dried and evaporated. l-(2- Methanesulfonylamino-benzoyl)-piperidine-3-carboxylic acid ethyl ester (2.58 g, 75 %) was used without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | Step 4: 2-Methanesulfonylamino-benzoic acid; [00336] To a solution of 2-methanesulfonylamino-benzoic acid ethyl ester (11.8 g, 48 mmol) in THF (100 mL) was added an aqueous solution of lithium hydroxide (2N, 50 mL). The mixture was stirred at room temperature for 18 h. The reaction mixture was evaporated and the residue treated with 2N hydrochloric acid. The resulting precipitate was extracted into diethyl ether (2 x 200 mL), and the combined organic layers washed with brine, dried and evaporated to afford the acid (8.55 g, 85%). 1H NMR (400MHz, CDCl3): delta 10.10 (IH, br s), 8.14 (IH, d, J = 8 Hz), 7.77 (IH, d, J = 8 Hz), 7.63 (IH, dd, J = 8 Hz and 8 Hz), 7.17 (IH, dd, J = 8 Hz and 8 Hz), 3.10 (3H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a stirring suspension of potassium ^-butoxide(5.88 mmol) in Et2O (15 mL) cooled to 0 0C was added water (1.4 mmol) via syringe. The slurry was stirred for 5 min, and 23a-f (0.67 mmol) was added. The mixture was stirred at room temperature until starting material disappeared by TLC analysis (20% EtOAc in hexanes). Ice water was added until two clear layers formed. The aqueous layer was separated and acidified with 1 M HCl, and the product was extracted with Et2O (3 x 20 mL) and evaporated in vacuo. If necessary, the product was then recrystallized (EtOAc / hexanes) to afford pure 24a-f.[00146] 2-(Methylsulfonamido)benzoic acid 24a. mp = 187-189 0C; 1H NMR (MeOD)8 8.11 (d, J = 8.0 Hz, IH), 7.70 (d, J = 8.0 Hz, IH), 7.60 (t, J= 7.2 Hz, IH), 7.17 (t, J= 7.6 Hz, IH), 3.08 (s, 3H); 13C NMR (MeOD) delta 171.2, 142.2, 135.7, 133.0, 123.9, 119.2, 117.3, 39.9; HRMS (FAB) calcd for C8H9NO4S [M]+, 215.02523; found, 215.02576. | ||
1.61 g | With sodium hydroxide; In water; | Compound 2l was prepared via sulfonylation of methyl 2-aminobenzoate (1.51 g, 10mmol) with methanesulfonyl chloride followed by saponification of the sulfonamidebenzoate. Column chromatography (petroleum ether: ethyl acetate =1:3) gave 2l as awhite powder: 1.61 g, 75%, m. p. = 187-189 C. 1H NMR (400 MHz, DMSO) delta =10.67 (s, 1H), 8.01 (dd, J = 7.9, 1.3 Hz, 1H), 7.69-7.44 (m, 2H), 7.23-7.08 (m, 1H),3.20 (s, 3H). 13C NMR (100 MHz, DMSO) delta= 170.2, 141.0, 135.2, 132.1, 123.1,118.1, 116.5, 40.4. NMR data were in agreement with reported results.7 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 24h;Cooling with ice; | 2-Methanesulfonamidobenzoic acid (1.00 g, 4.65 mmol) was dissolved in N,N-dimethylformamide (10 ml), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (1.073 g, 5.60 mmol), 1-hydroxybenzotriazole (0.857 g, 5.60 mmol) and N,N-dimethylhydrazine (0.39 ml, 5.13 mmol) was successively added under ice-cooling, and the mixture was stirred at room temperature for 24 hr. Ethyl acetate was added to the reaction mixture, the mixture was washed successively with saturated aqueous sodium hydrogen carbonate solution and water, and the organic layer was dried over sodium sulfate. The solvent was evaporated under reduced pressure, and the obtained residue was purified by silica gel column chromatography (hexane:ethyl acetate) to give an acylhydrazine compound N',N'-dimethyl-2-(2-methanesulfonamido)benzohydrazide (0.614 g, 2.39 mmol, yield 51%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With 1-hydroxy-7-aza-benzotriazole; triethylamine; In N,N-dimethyl-formamide; at 20℃; for 14h;Inert atmosphere; | PS-DCC resin (N-Cyclohexylcarbodiimide-N'-propyloxymethylpolystyrene; 35.0 mg; Nova), HOAt (6.2 mg), triethylamine (15.4 muL), and 2-(methylsulfonamide)benzoic acid (which may be referred to as sco4; 9.0 mg; Matrix) were added to a DMF (0.6 mL) solution of Example compound 1-N-1 (10.0 mg) and the resulting mixture was shaken at room temperature for 14 hours under a nitrogen atmosphere. The resulting mixture was filtrated followed by the addition of SCX (300 mg) and the resulting mixture was shaken for 2 hours. The reaction mixture was filtrated and the residue was washed with dichloromethane (3 mL) and methanol (4 mL). Then, the mixture was washed with 4 N ammonia methanol solution (4 mL; Ald) and this resulting wash was concentrated. The resulting mixture was dried using a vacuum pump to give the title compound (3.5 mg).(LCMS: 526.2 (MH+); retention time: 1.24 min; LCMS; condition A) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | In a separate reaction vessel, O-Benzoic acid methanesulfamide(0.039g, 0.183 mmol),HATU(0.1 16g, 0.305 mmol), and pyridine(29ul, 0.366 mmol), were dissolved in anhydrous DMF (5 ml). The reaction mixture was stirred under nitrogen for 2 hours to activate the acid. When activation was approximately 80% complete by LC/MS (2 hr) the piperidine solution in DMF (0.028g, 0.121 mmol), along with DIPEA (86ul, 0.488mmol) were added. The reaction was stirred overnight while monitoring by LC/MS. Solvents were removed by rotary evaporation. The residue was taken up in DCM (100 ml)and washed with water (5 x 100 ml). The organic layer was collected, dried over MgS04, filtered and evaporated. The residue was taken up in DCM and columned on silica gel using a gradient of 0 to 10% MeOH to provide compound 18 : DCM. (Yield- 32.45 mg, 0.076 mmol, 62 %).1H-NMR (CD3CN, 300 MuEtazeta):delta 1.50 (m, 2H), 1.74 (m, 1H), 2.20 (bs, 1H), 2.31 (s, 3H), 2.43 (s, 1H), 2.99 (s, 3H), 3.10 (m, 1H), 3.35 (m, 1H), 6.22-6.46 (m, 1H), 7.25-7.70 (m, 4H), 8.80- 9.00 (m, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Compound 20Dissolved intermediate 19 (77mg, 0.22mmol) in MeOH (0.5mL). Added 4N HC1 in dioxane (3mL) and stirred for 1 hr. Concentrated under reduced pressure. Dried under high vacuum. Mixed 2-methanesulfonylamino-benzoic acid (72mg, 0.335mmol) with HATU ( 127mg, 0.335mmol) and dissolved in anhydrous DMF (2mL). Stirred for 30 minutes. Dissolved 5,6-Dimethyl-2-morpholin-3-yl-4H-pyrazolo[l,5-a]pyrimidin-7-one hydrochloride in anhydrous DMF (2mL) and added to the reaction. Added triethylamine (92uL, 0.66mmol) and stirred for 12hrs. Diluted with ethyl acetate and washed with 5% aqueous citric acid solution and saturated aqueous sodium chloride solution. Dried organic extract over anhydrous sodium sulfate and then concentrated under reduced pressure. Purified with Combiflash silica gel column (linear gradient from 0-10% MeOH in DCM). Final purification with C18 Prep HPLC to provide compound 20 (41mg, 42%). NMR (CD3OD, 300MHz): delta 7.48-7.28 (m, 4H), 6.15 (s, IH), 5.80 (bs, IH), 4.46 (m, IH), 4.02-3.68 (m, 5H), 3.14 (s, 3H), 2.38 (s, 3H), 2.08 (s, 3H).LCMS m/z [M+H]+ 446.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14% | Compound 1Dissolved boc material intermediate 8 (41mg, 0.12mmol) in MeOH (lmL). Added 4N HCl in dioxane (2mL) and stirred for 1 hr. Concentrated under reduced pressure. Dried under high vacuum. Dissolved material in anhydrous DMF and took half of the volume (17mg,0.059mmol) for next reaction. Added to a mixture of EDC (12.5uL, 0.071mmol), HQBt (9mg, 0.059mmol) and sulfonamide benzoic acid (13mg, 0.059mmol) in anhydrous DMF (500uL). Stirred for 15 mins. Added TEA (21uL, 0.148mmol) and stirred for 16hrs. Diluted with ethyl acetate and washed with saturated aqueous sodium chloride solution. Dried organic extract over anhydrous sodium sulfate and then concentrated under reduced pressure. Purified withCombiflash (linear gradient from 0-10% MeOH in DCM). Final purification with Prep HPLC to yield compound 1 (3.6mg, 14%).1H NMR (CD3OD, 300MHz): delta 7.52-7.30 (m, 4H), 6.09 (bs, 1H), 3.58-3.30 (m, 2H), 3.14 (s, 3H), 2.45 (m, 1H), 2.38 (s, 3H), 2.09 (s, 3H), 2.04 (m, 1H), 1.74-1.61 (m, 4H)LCMS m/z [M+H]+ 444.1 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20% | Compound 25: 5,6-Dimethyl-2-(S)-piperidin-2-yl-4H-pyrazolofl,5-alpyrimidin-7-one Intermediate 25 (0.35 g, 1.0 mM) was dissolved in HOAc (20 ml) and cone. aequ. HC1 (2 ml) and stirred 2 h. The solution was concentrated under reduced pressure to yield the unprotected intermediate as an oil (0.45 g). The sulphonamide (0.2 g, 0.93 mM) was suspended in DMF (2 ml) and pyridine was added (0.3 ml) followed by HATU (0.26g, 0.93 mM). The clear solution was stirred for 2 h at RT. A solution of above intermediate in DMF and DIPEA (added dropwise to adjust pH > 8) was then added and stirred for 6 h. Preparative HPLC (0-95% MeCN in water) afforded compound 25 was a white powder (0.083g, 20%).1H-NMR (DMSO, 300 MHz): delta 8.00 (s, 1H), 7.51 (m, 3H), 7.30 (m, 1H), 6.5 (s, 1H), 6.10 (br s, 3H), 2.98 (s, 3H), 2.83 (s, 3H), 2.59 (s, 3H), 2.33 (s, 3H), 1.99-1.95 (m, 1H), 1.74-1.60 (m, 4H). LCMS m/z [M+H]+ C22H27N503S requires: 441.55. Found 442.13HPLC Tr (min), purity %: 2.76, 95%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | O-Benzoic acid methanesulfonamide (0.060g, 0.28 mmol), HATU(0.213g, 0.56 mmol), and pyridine(68ul, 0.84 mmol), were dissolved in anhydrous DMF (8 ml). The reaction was stirred under nitrogen for 2 hours to activate the acid. When activation was approximately 80% complete by LC/MS (2 hr) the piperidine intermediate 28 (0.073g, 0.28 mmol), along with DIPEA (96ul, 0.56mmol) were added dissolved in DMF(4 ml). The reaction was stirred overnight while monitoring by LC/MS. Solvents were removed by rotary evaporation. The residue was taken up in DCM (100 ml)and washed with water (5 x 100 ml). The organic layer was collected, dried over MgS04, filtered and evaporated. The residue was taken up in DCM and columned on silica gel using a gradient of 0 to 10% MeOH : DCM to afford compound 26 (65 mg, 0.143 mmol, 51 %).1H-NMR (CD3CN, 300 MHz): delta 1.58 (m, 2H), 1.75 (m, 2H), 2.22 (s, 1H), 2.40 (s, 3H), 2.42 (s, 1H), 2.44 (s, 3H), 3.01 (m, 4H), 3.39 (m, 3H), 6.20 (s, 1H), 6.37 (m, 1H), 7.25-7.60 (m, 4H), 8.36 (bs, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Thereafter, 40 g of Synthesis Intermediate A, 26 g of salicylamide and 2 mL of DMF (N,N-dimethylformamide) were added to 800 mL of toluene, and 22 g of thionyl chloride was added dropwise at room temperature. This solution was stirred at 85 C. for 2 hours, and 3.9 g of p-toluenesulfonic acid monohydrate was added, followed by stirring at 130 C. for 5 hours. The resulting reaction solution was cooled to 60 C. and after adding 30 mL of triethylamine, cooled to room temperature. To this solution, 300 mL of methanol was added, and the obtained solid was filtered and washed with methanol to obtain 52 g of Synthesis Intermediate B (yield: 88%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; for 24h; | General procedure: To a solution of acid (1.0 eq), HOBt (1.5 eq), EDCI (1.5 eq) and triethylamine (1.5 eq) in DMF, compound a was added and the mixture was stirred for 24h. The mixture was poured into saturated NaHCO3 solution, extracted by ethyl acetate three times and the combined organic layer was washed with water and brine, and dried over with anhydrous Na2SO4. The concentrated residue was purified by recrystallization directly from CHCl3/MeOH or purified by flash column chromatography on silica gel to give the pure products. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66 mg | With HATU; In N,N-dimethyl-formamide; at 20℃; for 1h; | Example 161 Preparation of Compound 46 [1030] [1031] To a solution of intermediate 26 (0.5 mmol) in DMF (1.5 ml) was added the carboxylate (0.1 g, 0.46 mmol) and HATU (0.132 g, 0.46 mmol). After stirring for 1 h at room temperature, volatiles were removed under reduced pressure. The crude residue was purified by preparatory HPLC (5-100% MeCN/H2O, 0.1% trifluoroacetic acid modifier) to afford the product 46 (66 mg, 32%) as a white solid. [1032] LCMS (m/z) 454.19 [M+H] [1033] MW 453.6 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | Example 237 Preparation of Compound 122 [1346] [1347] PyBOP (223 mg, 0.78 mmol) was added to a suspension of <strong>[162787-61-3]2-(methylsulfonamido)benzoic acid</strong> (150 mg, 0.69 mmol) in 2 mL of DMF at room temperature. After 30 minutes, intermediate 94 (150 mg, 0.65 mmol) was added, followed by triethylamine until pH was >9. After stirring under nitrogen for 3 hours, volatiles were removed under reduced pressure. The residue was dissolved in MeCN/water and purified by preparatory HPLC (5-95% H2O/MeCN, 0.1% TFA) to afford compound 122 (154 mg, 54%) as a colorless powder. [1348] 1H NMR (CDCl3, 400 MHz): delta 9.07 (s, 1H), 7.31-7.23 (m, 5H), 6.85 (s, 1H), 4.93 (s, 1H), 3.31 (m, 5H), 2.98 (s, 3H), 2.29 (s, 3H), 2.08-1.53 (m, 6H). [1349] LCMS m/z [M+H]+441.12 [1350] HPLC Tr (min), purity %: 2.11, 98% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 10 - 15℃; | General procedure: To a solution of <strong>[162787-61-3]2-(methylsulfonamido)benzoic acid</strong> (1.0 eq) in DMF was added sm-14 (1.0 eq), DIPEA (1.5 eq) and HATU (1.3 eq). The mixture was stirred at 10-15 C. for 16-24 h. Upon reaction completion as indicated by TLC, the reaction mixture was concentrated, and the solid was purified by silica gel chromatography to afford compound L |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
A mixture of <strong>[162787-61-3]2-(methylsulfonamido)benzoic acid</strong> (76 mg, 0.35 mmol) in N,N-dimethylformamide/ pyridine (5:1, 3 mL) and THF (0.50 mL) was sonicated and then treated with 1-[bis(dimethylamino)methylene]-1H-1,2,3-triazolo[4,5-b]pyridinium 3-oxid hexafluorophosphate (HATU, 0.17 g, 0.44 mmol). After 90 minutes, the mixture was treated successively with N,N-diisopropylethylamine (DIEA, 75 muL, 0.42 mmol) and 3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-amine hydrochloride (73 mg, 0.39 mmol). The reaction mixture was sonicated for one minute and then after 20 minutes, it was concentrated and purified by reverse-phase high performance liquid chromatography (acetonitrile/water/0.1% trifluoroacetic acid) to provide the titled product. 1H NMR (400 MHz, DMSO-d6) delta 11.08 (s, 1H), 9.55 (s, 1H), 7.83 (dd, J=7.8, 1.3 Hz, 1H), 7.64-7.48 (m, 2H), 7.18 (ddd, J=8.3, 6.3, 2.2 Hz, 1H), 3.15 (s, 3H), 2.35 (s, 6H). LCMS-ESI+ (m/z): [M+H]+ calcd 349.08; found 349.01 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; trimethylamine; In N,N-dimethyl-formamide; at 20℃; for 3h; | General procedure: Toa solution of 13a (10 mg, 0.026 mmol) in N,N-dimethylformamide(1.0 mL) was added 3-chloro-2-(methylsulfonamido)-benzoic acid (6.4 mg, 0.031 mmol), 1-[bis(dimethylamino) -methylene]-1H-1,2,3-triazolo[4,5-b] pyridinium 3-oxide hexafluorophosphate(13 mg, 0.034 mmol), and trimethylamine(0.018 mL, 0.13 mmol). After stirring at room temperature for3 h, the reaction mixture was purified by reversed-phase preparativeHPLC to obtain tert-butyl [(S)-1-(2-{(S)-1-[3-chloro-N-methyl-2-(methylsulfonamido) benzamido] propyl}-6-methylpyrazolo[1,5-a] pyrimidin-5-yl) pyrrolidin-3-yl] carbamate(12 mg, 0.019 mmol, 72%) as a pale yellow powder |
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