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

• ChemBase ID: 326744
• Molecular Formular: C18H19FN2O4S
• Molecular Mass: 378.4178632
• Monoisotopic Mass: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCC(C1)(O)c1ccccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H19FN2O4S/c1-12-4-2-3-5-15(12)18(23)8-9-21(11-18)17(22)14-10-13(26(20,24)25)6-7-16(14)19/h2-7,10,23H,8-9,11H2,1H3,(H2,20,24,25)
• InChIKey: KNQIGXZWTSKFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4396996
• LogD (pH = 7.4): 1.4370173
• Log P: 1.439734
• Molar Refractivity: 95.7064 cm^3
• Polarizability: 36.798145 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -3.27
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 3