N-(4-{1-[2-(methylsulfamoyl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 448268
• Molecular Formular: C13H17N5O3S
• Molecular Mass: 323.37078
• Monoisotopic Mass: 323.10521043
• SMILES: S(=O)(=O)(CCn1nnc(c1)c1ccc(NC(=O)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1nnc(c1)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H17N5O3S/c1-10(19)15-12-5-3-11(4-6-12)13-9-18(17-16-13)7-8-22(20,21)14-2/h3-6,9,14H,7-8H2,1-2H3,(H,15,19)
• InChIKey: XIOXNENAOCZJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(methylsulfamoyl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[2-(methylsulfamoyl)ethyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-[4-(1-{2-[(methylamino)sulfonyl]ethyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.179476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.039894834
• LogD (pH = 7.4): -0.039957035
• Log P: -0.039893087
• Molar Refractivity: 94.064 cm^3
• Polarizability: 32.95632 Å^3
• Polar Surface Area: 105.98 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: -0.32
• LOG S: -2.6
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5