Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 119018-29-0 | MDL No. : | MFCD02955393 |
Formula : | C16H21N3O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AJEMFZRCUKJSES-UHFFFAOYSA-N |
M.W : | 351.42 g/mol | Pubchem ID : | 11772520 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 93.48 |
TPSA : | 117.95 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) : | -7.57 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 1.23 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | 0.87 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.52 |
Solubility : | 1.07 mg/ml ; 0.00304 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.3 |
Solubility : | 0.174 mg/ml ; 0.000496 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0213 mg/ml ; 0.0000607 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.92 |
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 |
---|---|---|
8.47 kg | With ammonium hydroxide In methanol at 20 - 30℃; for 2 h; Industrial scale | 38.0 kg of methanol was sequentially added to a 100 L reactor.Industrial ammonia water 5.1Kg; start stirring,Add the above intermediate 2 crude wet product at 20-30 ° C,And the reaction was kept for 2 hours; the sample was controlled by HPLC, and the reaction was completely filtered and washed with water.The obtained white intermediate 3 crude wet product was directly charged into another 200 L reaction kettle.Further, 110.0 kg of methanol was added, and the temperature was raised to 65-75 ° C, and the mixture was stirred for 4 hours.Cool down to 20-25 ° C, filter,Drying white solid intermediate 3 refined product 8.47kg, HPLC purity >99percent,The meta isomer impurity was 0.2 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | at 20℃; | 3-Ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate(1; 1.349 g, 5.5 mmol) and 4-(2-aminoethyl)benzenesulfonamide(1.001 g, 5 mmol) were dissolved in THF (40 mL), and themixture was stirred at r.t. over night. After completion of thereaction (TLC), the solvent was evaporated under reduced pressure,and the crude product was purified by crystallization(EtOAc) to give a white solid yield: 1.495 g, (85percent); mp 183–185 °C.1H NMR (400 MHz, DMSO-d6): δ = 8.37 (t, J = 5.2 Hz, 1 H), 7.45(d, J = 7.8 Hz, 2 H), 7.43 (d, J = 7.8 Hz, 2 H), 7.32 (s, 2 H), 4.17 (s, 2H), 3.49 (q, J = 6.0 Hz, 2 H), 2.88 (t, J = 6.5 Hz, 2 H), 2.18 (q, J = 7.3Hz, 2 H), 2.01 (s, 3 H), 0.97 (t, J = 7.4 Hz, 3 H). 13C NMR (100MHz, DMSO-d6): δ = 172.3, 152.5, 152.1, 143.8, 142.6, 132.3,129.5, 126.2, 52.3, 40.6, 35.5, 16.4, 13.3, 13.2. HRMS (ESI): m/z[M + Na]+ calcd for C16H21N3NaO4S: 374.1150; found: 374.1140. |
[ 35303-76-5 ]
4-(2-Aminoethyl)benzenesulfonamide
Similarity: 0.64
[ 127-71-9 ]
N-((4-Aminophenyl)sulfonyl)benzamide
Similarity: 0.59
[ 22958-64-1 ]
2-(4-Sulfamoylphenyl)acetic acid
Similarity: 0.58
[ 50978-45-5 ]
3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide
Similarity: 0.62
[ 127-71-9 ]
N-((4-Aminophenyl)sulfonyl)benzamide
Similarity: 0.59
[ 29094-61-9 ]
N-(4-(N-(Cyclohexylcarbamoyl)sulfamoyl)phenethyl)-5-methylpyrazine-2-carboxamide
Similarity: 0.57
[ 2044702-76-1 ]
6-(3-((4-Bromophenyl)sulfonyl)ureido)hexanoic acid
Similarity: 0.55
[ 10396-10-8 ]
p-Toluenesulfonylsemicarbazide
Similarity: 0.54
[ 1694-06-0 ]
N-Carbamoyl-4-methylbenzenesulfonamide
Similarity: 0.53
[ 35303-76-5 ]
4-(2-Aminoethyl)benzenesulfonamide
Similarity: 0.64
[ 127-71-9 ]
N-((4-Aminophenyl)sulfonyl)benzamide
Similarity: 0.59
[ 22958-64-1 ]
2-(4-Sulfamoylphenyl)acetic acid
Similarity: 0.58
[ 35303-76-5 ]
4-(2-Aminoethyl)benzenesulfonamide
Similarity: 0.64
[ 50978-45-5 ]
3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide
Similarity: 0.62
[ 127-71-9 ]
N-((4-Aminophenyl)sulfonyl)benzamide
Similarity: 0.59
[ 122080-99-3 ]
3-Tosyl-3-azabicyclo[3.2.0]heptan-6-one
Similarity: 0.55
[ 7311-93-5 ]
3-(Piperidin-1-ylsulfonyl)benzoic acid
Similarity: 0.54
[ 147636-36-0 ]
1-Tosylpiperidine-4-carboxylic acid
Similarity: 0.54