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

• ChemBase ID: 230397
• Molecular Formular: C22H20N4O3S2
• Molecular Mass: 452.5492
• Monoisotopic Mass: 452.09768252
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)Nc2ccc(cc2)OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cccc(c1)c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C22H20N4O3S2/c1-29-19-12-10-18(11-13-19)25-31(27,28)20-9-5-8-17(14-20)21-23-24-22(30)26(21)15-16-6-3-2-4-7-16/h2-14,25H,15H2,1H3,(H,24,30)
• InChIKey: XAGLSSINMYMHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03966890
• PubChem SID: 164286307
• PubChem CID: 2392326

CALCULATED PROPERTIES

• Acid pKa: 7.374855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9692066
• LogD (pH = 7.4): 3.643348
• Log P: 3.9746947
• Molar Refractivity: 134.6184 cm^3
• Polarizability: 48.33099 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.276

Product Information

• Purity: 95%