2-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 756061
• Molecular Formular: C15H15FN2O3S2
• Molecular Mass: 354.4196032
• Monoisotopic Mass: 354.05081257
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C15H15FN2O3S2/c16-12-3-1-10(2-4-12)11-5-7-18(9-11)15(19)14-13(6-8-22-14)23(17,20)21/h1-4,6,8,11H,5,7,9H2,(H2,17,20,21)
• InChIKey: UQOYVAAXHLAJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8373023
• LogD (pH = 7.4): 1.8276975
• Log P: 1.8374265
• Molar Refractivity: 86.3016 cm^3
• Polarizability: 33.1662 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: 0.95
• LOG S: -2.6
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3