3-cyclopropaneamido-N-[2-(ethanesulfonyl)ethyl]-4-methylbenzamide

• ChemBase ID: 845932
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C16H22N2O4S/c1-3-23(21,22)9-8-17-15(19)13-5-4-11(2)14(10-13)18-16(20)12-6-7-12/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: OAANTECUHUCVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-N-[2-(ethanesulfonyl)ethyl]-4-methylbenzamide
• IUPAC Traditional name: 3-cyclopropaneamido-N-[2-(ethanesulfonyl)ethyl]-4-methylbenzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-N-[2-(ethylsulfonyl)ethyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.763337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.76717967
• LogD (pH = 7.4): 0.76717967
• Log P: 0.76717985
• Molar Refractivity: 90.0695 cm^3
• Polarizability: 34.352123 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.001
• LOG S: -2.98
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 7