N-(2,2-difluoroethyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 656727
• Molecular Formular: C15H20F2N2O4S
• Molecular Mass: 362.3921064
• Monoisotopic Mass: 362.11118457
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)NCC(F)F
• InChI: InChI=1S/C15H20F2N2O4S/c16-14(17)8-18-24(22,23)13-5-3-12(4-6-13)15(21)19-7-1-2-11(9-19)10-20/h3-6,11,14,18,20H,1-2,7-10H2
• InChIKey: KCLBRIKLSNGFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: N-(2,2-difluoroethyl)-4-{[3-(hydroxymethyl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.874179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.38733524
• LogD (pH = 7.4): 0.37482116
• Log P: 0.3874979
• Molar Refractivity: 84.9883 cm^3
• Polarizability: 32.714035 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.12
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4