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

• ChemBase ID: 230387
• Molecular Formular: C23H30N4O3S2
• Molecular Mass: 474.6393
• Monoisotopic Mass: 474.17593284
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)Nc2c(OC)cccc2)ccc1)C(CCCC(C)C)C
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1cccc(c1)c1nnc(n1C(CCCC(C)C)C)S
• InChI: InChI=1S/C23H30N4O3S2/c1-16(2)9-7-10-17(3)27-22(24-25-23(27)31)18-11-8-12-19(15-18)32(28,29)26-20-13-5-6-14-21(20)30-4/h5-6,8,11-17,26H,7,9-10H2,1-4H3,(H,25,31)
• InChIKey: SQVWTHMJQRKTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653101
• PubChem SID: 164286297
• PubChem CID: 3853962

CALCULATED PROPERTIES

• Acid pKa: 6.890204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.1511307
• LogD (pH = 7.4): 4.5237374
• Log P: 5.166852
• Molar Refractivity: 142.0488 cm^3
• Polarizability: 51.630108 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.861

Product Information

• Purity: 95%