N-(1-benzothiophen-5-ylmethyl)-2-methanesulfonamidoacetamide

• ChemBase ID: 600641
• Molecular Formular: C12H14N2O3S2
• Molecular Mass: 298.38116
• Monoisotopic Mass: 298.04458432
• SMILES: S(=O)(=O)(NCC(=O)NCc1cc2c(scc2)cc1)C
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C12H14N2O3S2/c1-19(16,17)14-8-12(15)13-7-9-2-3-11-10(6-9)4-5-18-11/h2-6,14H,7-8H2,1H3,(H,13,15)
• InChIKey: UILNOYYTWDEYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-2-methanesulfonamidoacetamide
• Synonyms: N~1~-(1-benzothien-5-ylmethyl)-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18363261
• LogD (pH = 7.4): 0.18295756
• Log P: 0.18364123
• Molar Refractivity: 73.7198 cm^3
• Polarizability: 30.393793 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: 1.97
• LOG S: -3.06
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4