N-[2-(2-methylpropanesulfonyl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 367530
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(n2cnnc2)ccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C15H20N4O3S/c1-12(2)9-23(21,22)7-6-16-15(20)13-4-3-5-14(8-13)19-10-17-18-11-19/h3-5,8,10-12H,6-7,9H2,1-2H3,(H,16,20)
• InChIKey: SFTWSHAHCXQIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.213533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07367599
• LogD (pH = 7.4): -0.07354178
• Log P: -0.07354007
• Molar Refractivity: 99.9263 cm^3
• Polarizability: 34.619015 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.51
• LOG S: -2.09
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 7