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

• ChemBase ID: 673607
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: S(=O)(=O)(Nc1ccc(Cc2nnc([nH]2)C)cc1)NCc1ccccc1
• Canonical SMILES: Cc1nnc([nH]1)Cc1ccc(cc1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-13-19-17(21-20-13)11-14-7-9-16(10-8-14)22-25(23,24)18-12-15-5-3-2-4-6-15/h2-10,18,22H,11-12H2,1H3,(H,19,20,21)
• InChIKey: WXCCZGAFDGHRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.277813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8371083
• LogD (pH = 7.4): 0.8394811
• Log P: 0.8400274
• Molar Refractivity: 97.7995 cm^3
• Polarizability: 37.65049 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.07
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5