4-fluoro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 593370
• Molecular Formular: C15H17FN4O3S
• Molecular Mass: 352.3838832
• Monoisotopic Mass: 352.10053964
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3ncc[nH]3)CCC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCCC(C1)c1ncc[nH]1)S(=O)(=O)N
• InChI: InChI=1S/C15H17FN4O3S/c16-13-4-3-11(24(17,22)23)8-12(13)15(21)20-7-1-2-10(9-20)14-18-5-6-19-14/h3-6,8,10H,1-2,7,9H2,(H,18,19)(H2,17,22,23)
• InChIKey: SYTBXGNZKLNUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-fluoro-3-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3058783
• LogD (pH = 7.4): 0.40473366
• Log P: 0.4501753
• Molar Refractivity: 86.3418 cm^3
• Polarizability: 33.13357 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.21
• LOG S: -2.05
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 3