5-methyl-N-[2-(methylsulfamoyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 338425
• Molecular Formular: C13H20N2O3S2
• Molecular Mass: 316.4395
• Monoisotopic Mass: 316.09153451
• SMILES: S(=O)(=O)(CCNC(=O)c1sc2c(c1)CC(CC2)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C13H20N2O3S2/c1-9-3-4-11-10(7-9)8-12(19-11)13(16)15-5-6-20(17,18)14-2/h8-9,14H,3-7H2,1-2H3,(H,15,16)
• InChIKey: CHVKCBHMJZQDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[2-(methylsulfamoyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[2-(methylsulfamoyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: 5-methyl-N-{2-[(methylamino)sulfonyl]ethyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6917515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5012468
• LogD (pH = 7.4): 1.5012275
• Log P: 1.501247
• Molar Refractivity: 80.0103 cm^3
• Polarizability: 31.074636 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: 2.02
• LOG S: -3.23
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4