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

• ChemBase ID: 634517
• Molecular Formular: C24H29FN4O2S2
• Molecular Mass: 488.6410632
• Monoisotopic Mass: 488.17159641
• SMILES: c1(n(c(nn1)SCC1CCCCC1)C)C(NS(=O)(=O)c1ccc(cc1)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)NC(c1nnc(n1C)SCC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C24H29FN4O2S2/c1-29-23(26-27-24(29)32-17-19-10-6-3-7-11-19)22(16-18-8-4-2-5-9-18)28-33(30,31)21-14-12-20(25)13-15-21/h2,4-5,8-9,12-15,19,22,28H,3,6-7,10-11,16-17H2,1H3
• InChIKey: WCBFGQWTHFMUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.724408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4360633
• LogD (pH = 7.4): 5.4342933
• Log P: 5.4361115
• Molar Refractivity: 132.4756 cm^3
• Polarizability: 51.070263 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.83
• LOG S: -6.85
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 8