N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 418638
• Molecular Formular: C23H24F4N4O3S2
• Molecular Mass: 544.5852728
• Monoisotopic Mass: 544.12259553
• SMILES: n1(c(nnc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1SCC1CCCCC1)CNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C23H24F4N4O3S2/c24-17-6-8-18(9-7-17)31-21(29-30-22(31)35-15-16-4-2-1-3-5-16)14-28-36(32,33)20-12-10-19(11-13-20)34-23(25,26)27/h6-13,16,28H,1-5,14-15H2
• InChIKey: XQOHLQIZVOVJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-4-(trifluoromethoxy)benzenesulfonamide
• Synonyms: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(trifluoromethoxy)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.271678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.3000703
• LogD (pH = 7.4): 6.2995744
• Log P: 6.300091
• Molar Refractivity: 136.5299 cm^3
• Polarizability: 50.013134 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.92
• LOG S: -7.53
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 8