N-[4-(3-fluorophenyl)phenyl]-1-methanesulfonylpyrrolidine-2-carboxamide

• ChemBase ID: 648920
• Molecular Formular: C18H19FN2O3S
• Molecular Mass: 362.4184632
• Monoisotopic Mass: 362.1100417
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O3S/c1-25(23,24)21-11-3-6-17(21)18(22)20-16-9-7-13(8-10-16)14-4-2-5-15(19)12-14/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)
• InChIKey: LVBAGTCCSXQLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-fluorophenyl)phenyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[4-(3-fluorophenyl)phenyl]-1-methanesulfonylpyrrolidine-2-carboxamide
• Synonyms: N-(3'-fluoro-4-biphenylyl)-1-(methylsulfonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.233217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2320688
• LogD (pH = 7.4): 2.2320683
• Log P: 2.2320688
• Molar Refractivity: 94.8611 cm^3
• Polarizability: 37.758488 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.75
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3