N-[2-(ethanesulfonyl)ethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 603048
• Molecular Formular: C13H14F3N3O3S
• Molecular Mass: 349.3287696
• Monoisotopic Mass: 349.07079698
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCCS(=O)(=O)CC)c2)C(F)(F)F
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O3S/c1-2-23(21,22)6-5-17-11(20)8-3-4-9-10(7-8)19-12(18-9)13(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: AQLZXFMKPKTVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethanesulfonyl)ethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(ethanesulfonyl)ethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(ethylsulfonyl)ethyl]-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.746327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7775198
• LogD (pH = 7.4): 0.76115584
• Log P: 0.77790344
• Molar Refractivity: 77.1275 cm^3
• Polarizability: 30.265352 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.35
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6