4-[5-(ethanesulfonyl)thiophen-2-yl]benzamide

• ChemBase ID: 399770
• Molecular Formular: C13H13NO3S2
• Molecular Mass: 295.37722
• Monoisotopic Mass: 295.03368528
• SMILES: c1(S(=O)(=O)CC)sc(cc1)c1ccc(C(=O)N)cc1
• Canonical SMILES: CCS(=O)(=O)c1ccc(s1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C13H13NO3S2/c1-2-19(16,17)12-8-7-11(18-12)9-3-5-10(6-4-9)13(14)15/h3-8H,2H2,1H3,(H2,14,15)
• InChIKey: JBLQRIAFRWMYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(ethanesulfonyl)thiophen-2-yl]benzamide
• IUPAC Traditional name: 4-[5-(ethanesulfonyl)thiophen-2-yl]benzamide
• Synonyms: 4-[5-(ethylsulfonyl)-2-thienyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7635607
• LogD (pH = 7.4): 1.7635612
• Log P: 1.7635612
• Molar Refractivity: 74.9916 cm^3
• Polarizability: 30.624075 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.4
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 4