N-(2-chlorophenyl)-3-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide

• ChemBase ID: 230414
• Molecular Formular: C20H15ClN4O2S2
• Molecular Mass: 442.9417
• Monoisotopic Mass: 442.03249542
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)Nc2c(Cl)cccc2)ccc1)c1ccccc1
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1cccc(c1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C20H15ClN4O2S2/c21-17-11-4-5-12-18(17)24-29(26,27)16-10-6-7-14(13-16)19-22-23-20(28)25(19)15-8-2-1-3-9-15/h1-13,24H,(H,23,28)
• InChIKey: ZTBKVJKTNYEBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-(4-phenyl-5-sulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
• Synonyms: N-(2-Chloro-phenyl)-3-(5-mercapto-4-phenyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03653068
• PubChem SID: 164286324
• PubChem CID: 2376013

CALCULATED PROPERTIES

• Acid pKa: 7.42515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2072906
• LogD (pH = 7.4): 3.92726
• Log P: 4.2123
• Molar Refractivity: 138.4443 cm^3
• Polarizability: 46.601704 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.637

Product Information

• Purity: 95%