4-fluoro-3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 395103
• Molecular Formular: C12H12F4N2O3S
• Molecular Mass: 340.2938928
• Monoisotopic Mass: 340.05047613
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCC1C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C12H12F4N2O3S/c13-9-4-3-7(22(17,20)21)6-8(9)11(19)18-5-1-2-10(18)12(14,15)16/h3-4,6,10H,1-2,5H2,(H2,17,20,21)
• InChIKey: GQUBYZNWJJDWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4405973
• LogD (pH = 7.4): 1.4379109
• Log P: 1.4406317
• Molar Refractivity: 69.9654 cm^3
• Polarizability: 26.358046 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.24
• LOG S: -2.79
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3