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[ CAS No. 32087-05-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 32087-05-1
Chemical Structure| 32087-05-1
Chemical Structure| 32087-05-1
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Product Details of [ 32087-05-1 ]

CAS No. :32087-05-1 MDL No. :MFCD00121326
Formula : C9H11NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :UQIOKJVVJMHUTP-UHFFFAOYSA-N
M.W : 229.25 Pubchem ID :2806372
Synonyms :

Calculated chemistry of [ 32087-05-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.99
TPSA : 80.85 Ų

Pharmacokinetics

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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.9 mg/ml ; 0.0083 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.652 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.328 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 32087-05-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 32087-05-1 ]

* 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.

  • Downstream synthetic route of [ 32087-05-1 ]

[ 32087-05-1 ] Synthesis Path-Downstream   1~26

  • 1
  • [ 32087-05-1 ]
  • [ 32087-06-2 ]
YieldReaction ConditionsOperation in experiment
With nitric acid; acetic anhydride
  • 2
  • [ 618-95-1 ]
  • [ 124-63-0 ]
  • [ 32087-05-1 ]
YieldReaction ConditionsOperation in experiment
(i) H2, Raney-Ni, MeOH, (ii) /BRN= 506297/, Et3N, Et2O; Multistep reaction;
  • 3
  • [ 4518-10-9 ]
  • [ 124-63-0 ]
  • [ 32087-05-1 ]
YieldReaction ConditionsOperation in experiment
85% In pyridine; dichloromethane at 25℃; for 17h;
57% With triethylamine In tetrahydrofuran 5.1.77.A A. Methyl 3-[(methylsulfonyl)amino]benzoate.; Methyl 3 -aminobenzoate was dissolved in anhydrous tetrahydrofuran (50 mL) followed by addition of triethylamine (2.8 mL, 19.8 mmol) and methanesulfonyl chloride (0.85 mL, 10.9 mmol). The reaction was stirred overnight. Water (100 mL) and ethyl acetate (100 mL) were added to the reaction mixture and the layers separated. The aqueous layer was extracted with ethyl acetate (2x50 mL), dried with sodium sulfate, and adsorbed onto silica gel. Flash Silica Gel Chromatography (40% EtOAc in Hexanes) afforded the title compound (1.3 g, 5.6 mmol, 57%) as a white solid. MS (ESI) m/z 230.1 [M+l]+.
With triethylamine In dichloromethane at 0 - 20℃; for 20h; 46 Preparation 46, Methyl 3-methylsulphonylamino-benzoate A solution of methane suphonyl chloride (1.03 ml, 13.2 mmol) in dichloromethane (10 ml) was added dropwise to an ice-cooled solution of methyl 3-aminobenzoate (2 g, 13.2 mmol) and triethylamine (3.68 ml, 26.4 mmol) in dichloromethane (40 ml), and the reaction stirred at room temperature for 18 hours. Additional triethylamine (1.84 ml, 13.2 mmol) and methane sulphonyl chloride (0.52 ml, 6.6 mmol) were added and the reaction stirred for a further 2 hours. The mixture was acidified carefully with 1N hydrochloric acid, then extracted with dichloromethane (3*). The combined organic extracts were dried (MgSO4) and evaporated under reduced pressure. The crude product was purified by column chromatography on silica gel using dichloromethane:acetonitrile (99:1 to 94:6) to give the title compound, 1.5 g. 1H-NMR (CDCl3, 400 MHz) δ: 3.04 (s, 3H), 3.94 (s, 3H), 6.84 (brs, 1H), 7.44-7.58 (m, 2H), 7.86 (m, 2H) LRMS: m/z ES+ 252 [MNa]+
With pyridine In dichloromethane at 0℃; Inert atmosphere;

YieldReaction ConditionsOperation in experiment
m-NH2-C6H4-COOCH3, CH3SO2Cl;
  • 5
  • [ 3144-09-0 ]
  • [ 618-91-7 ]
  • [ 32087-05-1 ]
YieldReaction ConditionsOperation in experiment
99% With potassium phosphate; copper(l) iodide; sarcosine In N,N-dimethyl-formamide at 100℃; for 24h;
  • 6
  • [ 32087-05-1 ]
  • Methyl-3-N-mesylamino-4-aminobenzoat [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: aq. HNO3, Ac2O 2: H2 / Raney-Ni / methanol / 2585.7 Torr
  • 7
  • [ 32087-05-1 ]
  • [ 74-88-4 ]
  • [ 834869-24-8 ]
YieldReaction ConditionsOperation in experiment
82.2% With sodium methylate In tetrahydrofuran; methanol at 20 - 50℃; for 2.5h; 30.a Solid NaOMe (260 mg, 4.79 mmol) was added to a solution of methyl 3- [ (methylsulfonyl) amino] benzoate (Laurence, C.; Berthelot, M.; Lucon, M.; Tsuno, Y. SPECTROCHIM. ACTA PARTA 1982, 38, 791-796) (500 mg, 2.18 mmol) and MeI (0.4 mL, 6.42 mmol) in a mixture of THF (15 mL) and MeOH (15 mL). After 1 h at RT, the reaction mixture was heated to 50 °C for 1.5 h. The reaction mixture was cooled to RT, diluted with brine (30 ML) and extracted with EtOAc (2 x 30 ML). The combined organic phases were dried over MGS04, filtered, and concentrated, and the residue was purified by preparative HPLC to give 436 mg (82.2%) of the title compound as a white solid. 1H NMR (CDC13) 8 8. 00-7. 91 (m, 2H), 7.60 (d, 1H), 7.44 (t, 1H), 3.89 (s, 3H), 3.33 (s, 3H), 2.83 (s, 3H); MS (ESI) M/Z 244 [M+H] +.
  • 8
  • [ 4518-10-9 ]
  • [ 7143-01-3 ]
  • [ 32087-05-1 ]
YieldReaction ConditionsOperation in experiment
179 mg In tetrahydrofuran; water for 0.5h;
  • 9
  • [ 32087-05-1 ]
  • [ 376347-09-0 ]
YieldReaction ConditionsOperation in experiment
81% With lithium aluminium tetrahydride; In tetrahydrofuran; at -78 - 20℃; B. [3-(Hydroxymethyl)phenyl](methylsulfonyl)amine.; Methyl 3-[(methylsulfonyl)amino] benzoate (1.2 g, 5.23 mmol) was dissolved in anhydrous tetrahydrofuran (40 mL) and cooled to -78 0C. A solution of lithium aluminum hydride (2.0M, 5.23 mL, 10.46 mmol) was added via syringe and allowed to slowly warm to rt. The reaction was quenched with methanol and the crude product adsorbed onto silica gel. Flash chromatography (80% EtOAc in Hexanes) afforded the title compound (0.85 g, 4.22 mmol, 81%) as a white solid. MS (ESI) m/z 202.2.1 [M+ 1]+.
  • 10
  • [ 32087-05-1 ]
  • [ 28547-13-9 ]
YieldReaction ConditionsOperation in experiment
0.8 g With lithium hydroxide In methanol; water for 18h; Inert atmosphere;
  • 11
  • [ 32087-05-1 ]
  • C15H23N3O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: lithium hydroxide / methanol; water / 18 h / Inert atmosphere 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-1H-benzotriazole hydrate; 4-methyl-morpholine / N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere
  • 12
  • [ 32087-05-1 ]
  • C10H15N3O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: lithium hydroxide / methanol; water / 18 h / Inert atmosphere 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-1H-benzotriazole hydrate; 4-methyl-morpholine / N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C / Inert atmosphere
  • 13
  • [ 32087-05-1 ]
  • C27H34F2N4O6S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: lithium hydroxide / methanol; water / 18 h / Inert atmosphere 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-1H-benzotriazole hydrate; 4-methyl-morpholine / N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C / Inert atmosphere 4.1: triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.03 h / 20 °C / Inert atmosphere 4.2: Inert atmosphere
  • 14
  • [ 32087-05-1 ]
  • N-(2-((S)-3-amino-3-((S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanamido)ethyl)-3-(methylsulfonamido)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: lithium hydroxide / methanol; water / 18 h / Inert atmosphere 2.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; 1-hydroxy-1H-benzotriazole hydrate; 4-methyl-morpholine / N,N-dimethyl-formamide / 0.17 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere 3.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C / Inert atmosphere 4.1: triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.03 h / 20 °C / Inert atmosphere 4.2: Inert atmosphere 5.1: trifluoroacetic acid / dichloromethane / 20 °C / Inert atmosphere
  • 15
  • [ 32087-05-1 ]
  • [ 55512-05-5 ]
  • 16
  • [ 32087-05-1 ]
  • (E)-3N-[3-(6-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 24 h / 25 °C / Inert atmosphere 2: dipyridinium dichromate / dichloromethane / 1 h / 25 °C / Inert atmosphere 3: piperidine / ethanol / 0.25 h / 140 °C / Microwave irradiation; Sealed tube
  • 17
  • [ 32087-05-1 ]
  • (E)-3N-[3-(5-chloro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methane sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 24 h / 25 °C / Inert atmosphere 2: dipyridinium dichromate / dichloromethane / 1 h / 25 °C / Inert atmosphere 3: piperidine / ethanol / 0.25 h / 140 °C / Microwave irradiation; Sealed tube
  • 18
  • [ 32087-05-1 ]
  • (E)-3N-[3-(6-fluoro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methane-sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 24 h / 25 °C / Inert atmosphere 2: dipyridinium dichromate / dichloromethane / 1 h / 25 °C / Inert atmosphere 3: piperidine / ethanol / 0.25 h / 140 °C / Microwave irradiation; Sealed tube
  • 19
  • [ 32087-05-1 ]
  • (E)-3N-[3-(5-fluoro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-phenyl]-methane-sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 24 h / 25 °C / Inert atmosphere 2: dipyridinium dichromate / dichloromethane / 1 h / 25 °C / Inert atmosphere 3: piperidine / ethanol / 0.25 h / 140 °C / Microwave irradiation; Sealed tube
  • 20
  • [ 32087-05-1 ]
  • C16H12F2N2O3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: lithium aluminium tetrahydride / tetrahydrofuran / 24 h / 25 °C / Inert atmosphere 2: dipyridinium dichromate / dichloromethane / 1 h / 25 °C / Inert atmosphere 3: piperidine / ethanol / 0.25 h / 140 °C / Microwave irradiation; Sealed tube
  • 21
  • [ 32087-05-1 ]
  • C16H20N2O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: acetone / Reflux 2.2: 2 h / -5 - 20 °C 3.1: carbonochloridic acid 1-chloro-ethyl ester / methanol; 1,2-dichloro-ethane / 24.25 h / 4 °C / Reflux 4.1: triethylamine; dmap / dichloromethane / 1 h / 20 °C 5.1: lithium hydroxide / methanol; water; tetrahydrofuran / 20 °C
  • 22
  • [ 32087-05-1 ]
  • methyl 3-(N-((1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)methyl)-methylsulfonamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: acetone / Reflux 2.2: 2 h / -5 - 20 °C
  • 23
  • [ 32087-05-1 ]
  • methyl 3-(N-((1,2,3,6-tetrahydropyridin-4-yl)methyl)methylsulfonamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: acetone / Reflux 2.2: 2 h / -5 - 20 °C 3.1: carbonochloridic acid 1-chloro-ethyl ester / methanol; 1,2-dichloro-ethane / 24.25 h / 4 °C / Reflux
  • 24
  • [ 32087-05-1 ]
  • methyl 3-(N-((1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)methyl)-methylsulfonamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: acetone / Reflux 2.2: 2 h / -5 - 20 °C 3.1: carbonochloridic acid 1-chloro-ethyl ester / methanol; 1,2-dichloro-ethane / 24.25 h / 4 °C / Reflux 4.1: triethylamine; dmap / dichloromethane / 1 h / 20 °C
  • 25
  • [ 32087-05-1 ]
  • 3-(N-((1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)methyl)methylsulfonamido)-N-methoxybenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 0.5 h / 0 °C 1.2: 20 °C 2.1: acetone / Reflux 2.2: 2 h / -5 - 20 °C 3.1: carbonochloridic acid 1-chloro-ethyl ester / methanol; 1,2-dichloro-ethane / 24.25 h / 4 °C / Reflux 4.1: triethylamine; dmap / dichloromethane / 1 h / 20 °C 5.1: lithium hydroxide / methanol; water; tetrahydrofuran / 20 °C 6.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.5 h / 20 °C 6.2: 0.17 h / 20 °C 6.3: 0 - 20 °C
  • 26
  • [ 32087-05-1 ]
  • [ 1822-51-1 ]
  • methyl 3-(N-(pyridin-4-ylmethyl)methylsulfonamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% Stage #1: 3-methanesulfonylaminobenzoic acid methyl ester With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Stage #2: 4-picolylchloride hydrochloride In N,N-dimethyl-formamide; mineral oil at 20℃;
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