N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-5-carboxamide

• ChemBase ID: 617167
• Molecular Formular: C12H14N2O3S2
• Molecular Mass: 298.38116
• Monoisotopic Mass: 298.04458432
• SMILES: S(=O)(=O)(CCNC(=O)c1cc2c(scc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C12H14N2O3S2/c1-13-19(16,17)7-5-14-12(15)10-2-3-11-9(8-10)4-6-18-11/h2-4,6,8,13H,5,7H2,1H3,(H,14,15)
• InChIKey: ZRZAXPNSBYHYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-5-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-5-carboxamide
• Synonyms: N-{2-[(methylamino)sulfonyl]ethyl}-1-benzothiophene-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.692076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59267735
• LogD (pH = 7.4): 0.59265816
• Log P: 0.5926778
• Molar Refractivity: 74.4916 cm^3
• Polarizability: 30.18867 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.16
• LOG S: -3.22
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4