3-(1H-imidazol-2-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide

• ChemBase ID: 753674
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(c2ncc[nH]2)ccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12(2)11-23(21,22)9-8-19-16(20)14-5-3-4-13(10-14)15-17-6-7-18-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: MHLDXUCPWILZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.34
• LOG S: -2.79
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 99.8181 cm^3
• Polarizability: 35.47119 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.621911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36565176
• LogD (pH = 7.4): 1.0015339
• Log P: 1.0300473