2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 550564
• Molecular Formular: C19H22N4O4S2
• Molecular Mass: 434.53238
• Monoisotopic Mass: 434.1082472
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1cc(ccc1OC)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)NCc1nnc(n1c1ccccc1C)SC)OC
• InChI: InChI=1S/C19H22N4O4S2/c1-13-7-5-6-8-15(13)23-18(21-22-19(23)28-4)12-20-29(24,25)17-11-14(26-2)9-10-16(17)27-3/h5-11,20H,12H2,1-4H3
• InChIKey: HQJKDEHLYJWRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
• Synonyms: 2,5-dimethoxy-N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.408637
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9137888
• LogD (pH = 7.4): 2.9100995
• Log P: 2.913851
• Molar Refractivity: 125.4166 cm^3
• Polarizability: 44.97549 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.08
• LOG S: -3.97
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 4