N-(2-methoxyphenyl)-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 652978
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)Nc2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C18H21N3O4S/c1-25-17-8-3-2-7-16(17)20-18(22)13-5-4-6-15(11-13)26(23,24)21-14-9-10-19-12-14/h2-8,11,14,19,21H,9-10,12H2,1H3,(H,20,22)/t14-/m1/s1
• InChIKey: ICJFJKQIRMOLGZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• Synonyms: N-(2-methoxyphenyl)-3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.132099
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.881801
• LogD (pH = 7.4): -0.99367166
• Log P: 0.8141501
• Molar Refractivity: 100.4003 cm^3
• Polarizability: 38.912567 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.49
• LOG S: -3.21
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5