2-(2,4-dimethylbenzenesulfonamido)-N-[2-(ethylsulfanyl)ethyl]acetamide

• ChemBase ID: 415284
• Molecular Formular: C14H22N2O3S2
• Molecular Mass: 330.46608
• Monoisotopic Mass: 330.10718457
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)C)NCC(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)CNS(=O)(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C14H22N2O3S2/c1-4-20-8-7-15-14(17)10-16-21(18,19)13-6-5-11(2)9-12(13)3/h5-6,9,16H,4,7-8,10H2,1-3H3,(H,15,17)
• InChIKey: YBMJQGSTGULWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(ethylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethylbenzenesulfonamido)-N-[2-(ethylsulfanyl)ethyl]acetamide
• Synonyms: 2-{[(2,4-dimethylphenyl)sulfonyl]amino}-N-[2-(ethylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.583018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7699082
• LogD (pH = 7.4): 1.7696589
• Log P: 1.7699113
• Molar Refractivity: 87.9222 cm^3
• Polarizability: 34.47252 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.86
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 7