N-(2-chlorophenyl)-3-[4-(6-methylheptan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase ID: 230385
• Molecular Formular: C22H27ClN4O2S2
• Molecular Mass: 479.05838
• Monoisotopic Mass: 478.1263958
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)Nc2c(Cl)cccc2)ccc1)C(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(n1c(S)nnc1c1cccc(c1)S(=O)(=O)Nc1ccccc1Cl)C)C
• InChI: InChI=1S/C22H27ClN4O2S2/c1-15(2)8-6-9-16(3)27-21(24-25-22(27)30)17-10-7-11-18(14-17)31(28,29)26-20-13-5-4-12-19(20)23/h4-5,7,10-16,26H,6,8-9H2,1-3H3,(H,25,30)
• InChIKey: UCHLHFFVWCOTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-[4-(6-methylheptan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-[4-(6-methylheptan-2-yl)-5-sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: N-(2-Chloro-phenyl)-3-[4-(1,5-dimethyl-hexyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-benzenesulfonamide

Database IDs

• MDL Number: MFCD03653102
• PubChem SID: 164286295
• PubChem CID: 3395821

CALCULATED PROPERTIES

• Acid pKa: 7.617322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.9253497
• LogD (pH = 7.4): 5.7273974
• Log P: 5.928568
• Molar Refractivity: 140.3904 cm^3
• Polarizability: 50.9872 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.105

Product Information

• Purity: 95%