N-[(4-sulfamoylphenyl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 486474
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(n3ncnc3)cccc2)cc1)N
• Canonical SMILES: O=C(c1ccccc1n1cncn1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H15N5O3S/c17-25(23,24)13-7-5-12(6-8-13)9-19-16(22)14-3-1-2-4-15(14)21-11-18-10-20-21/h1-8,10-11H,9H2,(H,19,22)(H2,17,23,24)
• InChIKey: KTAWPPCPAABXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-sulfamoylphenyl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-[(4-sulfamoylphenyl)methyl]-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.21725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7772611
• LogD (pH = 7.4): 0.77677816
• Log P: 0.7773649
• Molar Refractivity: 94.3394 cm^3
• Polarizability: 36.09634 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.25
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 5