3-{[(5-oxopyrrolidin-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide

• ChemBase ID: 405961
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: S(=O)(=O)(NCC1NC(=O)CC1)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C1CCC(N1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C17H18N4O4S/c22-16-7-6-14(20-16)11-19-26(24,25)15-5-1-3-12(9-15)17(23)21-13-4-2-8-18-10-13/h1-5,8-10,14,19H,6-7,11H2,(H,20,22)(H,21,23)
• InChIKey: PQRDHFWOOLUHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-oxopyrrolidin-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-{[(5-oxopyrrolidin-2-yl)methyl]sulfamoyl}-N-(pyridin-3-yl)benzamide
• Synonyms: 3-({[(5-oxopyrrolidin-2-yl)methyl]amino}sulfonyl)-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857034
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.041861594
• LogD (pH = 7.4): -0.015906835
• Log P: -0.014202141
• Molar Refractivity: 96.4483 cm^3
• Polarizability: 37.070335 Å^3
• Polar Surface Area: 117.26 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: -0.96
• LOG S: -2.42
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 5