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

• ChemBase ID: 479856
• Molecular Formular: C15H19F3N2O3S
• Molecular Mass: 364.3831696
• Monoisotopic Mass: 364.10684814
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1)CCC
• Canonical SMILES: CCCS(=O)(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3S/c1-2-7-24(22,23)19-12-8-14(21)20(10-12)9-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3
• InChIKey: PCBNHIPDSXYGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5659072
• LogD (pH = 7.4): 1.5652701
• Log P: 1.5659153
• Molar Refractivity: 83.0471 cm^3
• Polarizability: 32.088253 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -2.9
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3