3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 491885
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1)NC1CNCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-15-6-8-19-12-15)14-4-1-5-16(9-14)25(23,24)20-11-13-3-2-7-18-10-13/h1-5,7,9-10,15,19-20H,6,8,11-12H2,(H,21,22)
• InChIKey: IRIZCLFFPMTJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)sulfamoyl]-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-{[(pyridin-3-ylmethyl)amino]sulfonyl}-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.759557
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3340213
• LogD (pH = 7.4): -2.7738535
• Log P: -0.7987316
• Molar Refractivity: 94.8344 cm^3
• Polarizability: 37.155163 Å^3
• Polar Surface Area: 100.19 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: 0.11
• LOG S: -1.93
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5