5-acetyl-N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]thiophene-3-carboxamide

• ChemBase ID: 569667
• Molecular Formular: C18H21NO4S2
• Molecular Mass: 379.49364
• Monoisotopic Mass: 379.09120016
• SMILES: c1(C(=O)N(CCS(=O)(=O)c2ccc(cc2)C)CC)cc(sc1)C(=O)C
• Canonical SMILES: CCN(C(=O)c1csc(c1)C(=O)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H21NO4S2/c1-4-19(18(21)15-11-17(14(3)20)24-12-15)9-10-25(22,23)16-7-5-13(2)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: LHSAKUBLCLQPFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763511
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.406215
• LogD (pH = 7.4): 2.4062152
• Log P: 2.4062152
• Molar Refractivity: 99.6083 cm^3
• Polarizability: 38.484245 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.0
• LOG S: -3.67
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 7