S-(4-fluoro-3-methylphenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethane-1-sulfonamido

• ChemBase ID: 708161
• Molecular Formular: C17H21FN4O3S
• Molecular Mass: 380.4370432
• Monoisotopic Mass: 380.13183977
• SMILES: S(=O)(=O)(NCC(=O)N1CC(c2ncc[nH]2)CCC1)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H21FN4O3S/c1-12-9-14(4-5-15(12)18)26(24,25)21-10-16(23)22-8-2-3-13(11-22)17-19-6-7-20-17/h4-7,9,13,21H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: QWYRJEJDIPMFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-fluoro-3-methylphenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethane-1-sulfonamido
• IUPAC Traditional name: S-(4-fluoro-3-methylphenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethanesulfonamido
• Synonyms: 4-fluoro-N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methylbenzenesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.779731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25163186
• LogD (pH = 7.4): 0.9633458
• Log P: 1.0076731
• Molar Refractivity: 95.1081 cm^3
• Polarizability: 36.915848 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.13
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4