N-benzyl{[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]amino}sulfonamide

• ChemBase ID: 434353
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: S(=O)(=O)(Nc1ccc(c2nnc([nH]2)C)cc1)NCc1ccccc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H17N5O2S/c1-12-18-16(20-19-12)14-7-9-15(10-8-14)21-24(22,23)17-11-13-5-3-2-4-6-13/h2-10,17,21H,11H2,1H3,(H,18,19,20)
• InChIKey: KOOKVTGRGWKAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.999436
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.90576553
• LogD (pH = 7.4): 0.9064069
• Log P: 0.9073931
• Molar Refractivity: 103.7385 cm^3
• Polarizability: 36.553646 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -2.75
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4