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

• ChemBase ID: 322132
• Molecular Formular: C20H22ClFN4O2S2
• Molecular Mass: 468.9956832
• Monoisotopic Mass: 468.08567386
• SMILES: n1(c(nnc1CNS(=O)(=O)c1ccc(cc1)F)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(nnc1SCc1ccccc1Cl)CNS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H22ClFN4O2S2/c1-14(2)12-26-19(11-23-30(27,28)17-9-7-16(22)8-10-17)24-25-20(26)29-13-15-5-3-4-6-18(15)21/h3-10,14,23H,11-13H2,1-2H3
• InChIKey: FJBMYQRSKIOJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.735889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.66951
• LogD (pH = 7.4): 4.6677876
• Log P: 4.6695585
• Molar Refractivity: 120.7793 cm^3
• Polarizability: 46.357616 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -5.89
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7