4-(3-cyanopiperidine-1-carbonyl)-N-(2,2-difluoroethyl)benzene-1-sulfonamide

• ChemBase ID: 413302
• Molecular Formular: C15H17F2N3O3S
• Molecular Mass: 357.3755864
• Monoisotopic Mass: 357.09586886
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)N2CC(C#N)CCC2)cc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCC(F)F
• InChI: InChI=1S/C15H17F2N3O3S/c16-14(17)9-19-24(22,23)13-5-3-12(4-6-13)15(21)20-7-1-2-11(8-18)10-20/h3-6,11,14,19H,1-2,7,9-10H2
• InChIKey: BXHXGAWQCHHTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-cyanopiperidine-1-carbonyl)-N-(2,2-difluoroethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-cyanopiperidine-1-carbonyl)-N-(2,2-difluoroethyl)benzenesulfonamide
• Synonyms: 4-[(3-cyano-1-piperidinyl)carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.873898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8540851
• LogD (pH = 7.4): 0.841563
• Log P: 0.8542478
• Molar Refractivity: 83.752 cm^3
• Polarizability: 31.938877 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -3.42
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 3