N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methanesulfonamide

• ChemBase ID: 450135
• Molecular Formular: C13H15F3N2O3S
• Molecular Mass: 336.3300096
• Monoisotopic Mass: 336.07554801
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NS(=O)(=O)C
• InChI: InChI=1S/C13H15F3N2O3S/c1-22(20,21)17-10-6-12(19)18(8-10)7-9-4-2-3-5-11(9)13(14,15)16/h2-5,10,17H,6-8H2,1H3
• InChIKey: JBUXDKUJNIEHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methanesulfonamide
• IUPAC Traditional name: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)methanesulfonamide
• Synonyms: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.309215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53438985
• LogD (pH = 7.4): 0.53392196
• Log P: 0.5343958
• Molar Refractivity: 73.6507 cm^3
• Polarizability: 28.478662 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: 2.26
• LOG S: -2.2
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3