4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide

• ChemBase ID: 648050
• Molecular Formular: C14H19N5O4S
• Molecular Mass: 353.39676
• Monoisotopic Mass: 353.11577511
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(Cn2ncnc2)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NC(Cn1ncnc1)C
• InChI: InChI=1S/C14H19N5O4S/c1-11(8-19-10-15-9-16-19)18-14(21)12-2-4-13(5-3-12)24(22,23)17-6-7-20/h2-5,9-11,17,20H,6-8H2,1H3,(H,18,21)
• InChIKey: UUSPLNHZDPIENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfamoyl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
• Synonyms: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.890506
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8534505
• LogD (pH = 7.4): -0.8544411
• Log P: -0.8531967
• Molar Refractivity: 99.9653 cm^3
• Polarizability: 33.91724 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.98
• LOG S: -2.25
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 7