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

• ChemBase ID: 710856
• Molecular Formular: C19H22FN3O3S
• Molecular Mass: 391.4596832
• Monoisotopic Mass: 391.1365908
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)N(C)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O3S/c1-22(2)27(25,26)23-12-4-7-18(23)19(24)21-17-10-8-14(9-11-17)15-5-3-6-16(20)13-15/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,21,24)
• InChIKey: OPKNNTFBYVNYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylsulfamoyl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(dimethylsulfamoyl)-N-[4-(3-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(dimethylamino)sulfonyl]-N-(3'-fluoro-4-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.061177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2233653
• LogD (pH = 7.4): 2.2233658
• Log P: 2.2233665
• Molar Refractivity: 103.4292 cm^3
• Polarizability: 41.125023 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -5.77
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3