N-[2-(2-methylpropanesulfonyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase ID: 448023
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-13(2)12-24(22,23)11-9-18-17(21)14-5-7-15(8-6-14)19-10-3-4-16(19)20/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,21)
• InChIKey: VVBROYZPNZVOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.846671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4525263
• LogD (pH = 7.4): 0.45252648
• Log P: 0.4525265
• Molar Refractivity: 92.6359 cm^3
• Polarizability: 36.25756 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.52
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 7