N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]thiophene-2-sulfonamide

• ChemBase ID: 430522
• Molecular Formular: C13H20N2O3S2
• Molecular Mass: 316.4395
• Monoisotopic Mass: 316.09153451
• SMILES: S(=O)(=O)(c1sccc1)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C13H20N2O3S2/c1-13(2,3)9-15-8-10(7-11(15)16)14-20(17,18)12-5-4-6-19-12/h4-6,10,14H,7-9H2,1-3H3
• InChIKey: PSHZGYHYTPIOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]thiophene-2-sulfonamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.7836895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.615142
• LogD (pH = 7.4): 1.5997945
• Log P: 1.6153423
• Molar Refractivity: 77.6214 cm^3
• Polarizability: 31.414543 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -1.71
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4