3,5-dichloro-N-[2-(ethanesulfonyl)ethyl]-4-methylbenzamide

• ChemBase ID: 776801
• Molecular Formular: C12H15Cl2NO3S
• Molecular Mass: 324.2234
• Monoisotopic Mass: 323.01496971
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(c(c(c1)Cl)C)Cl)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cc(Cl)c(c(c1)Cl)C
• InChI: InChI=1S/C12H15Cl2NO3S/c1-3-19(17,18)5-4-15-12(16)9-6-10(13)8(2)11(14)7-9/h6-7H,3-5H2,1-2H3,(H,15,16)
• InChIKey: ABQFHQTZPNZYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-[2-(ethanesulfonyl)ethyl]-4-methylbenzamide
• IUPAC Traditional name: 3,5-dichloro-N-[2-(ethanesulfonyl)ethyl]-4-methylbenzamide
• Synonyms: 3,5-dichloro-N-[2-(ethylsulfonyl)ethyl]-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9577625
• LogD (pH = 7.4): 1.9577626
• Log P: 1.9577626
• Molar Refractivity: 77.4169 cm^3
• Polarizability: 30.340872 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.86
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5