N-(5-oxo-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide

• ChemBase ID: 863981
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)c1ccccc1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)NC1CN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C13H18N2O3S/c1-10(2)19(17,18)14-11-8-13(16)15(9-11)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3
• InChIKey: PZOAVCQYEWWJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
• IUPAC Traditional name: N-(5-oxo-1-phenylpyrrolidin-3-yl)propane-2-sulfonamide
• Synonyms: N-(5-oxo-1-phenyl-3-pyrrolidinyl)-2-propanesulfonamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.420081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66778946
• LogD (pH = 7.4): 0.66742694
• Log P: 0.6677941
• Molar Refractivity: 72.257 cm^3
• Polarizability: 29.025759 Å^3
• Polar Surface Area: 66.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -2.06
• Polar Surface Area: 66.48 Å^2