N-methyl-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase ID: 468686
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1ccc(C(=O)N(Cc2nccs2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)S(=O)(=O)N[C@H]1CNCC1)Cc1nccs1
• InChI: InChI=1S/C16H20N4O3S2/c1-20(11-15-18-8-9-24-15)16(21)12-2-4-14(5-3-12)25(22,23)19-13-6-7-17-10-13/h2-5,8-9,13,17,19H,6-7,10-11H2,1H3/t13-/m1/s1
• InChIKey: XDTYVXODNJJZSU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-4-{[(3R)-pyrrolidin-3-yl]sulfamoyl}-N-(1,3-thiazol-2-ylmethyl)benzamide
• Synonyms: N-methyl-4-{[(3R)-3-pyrrolidinylamino]sulfonyl}-N-(1,3-thiazol-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.147725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0619478
• LogD (pH = 7.4): -2.175062
• Log P: -0.35371128
• Molar Refractivity: 96.4234 cm^3
• Polarizability: 37.725872 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.38
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5