N-(furan-2-ylmethyl)-N-methyl-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 646951
• Molecular Formular: C12H14N2O4S2
• Molecular Mass: 314.38056
• Monoisotopic Mass: 314.03949894
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)CNS(=O)(=O)c1cccs1)Cc1ccco1
• InChI: InChI=1S/C12H14N2O4S2/c1-14(9-10-4-2-6-18-10)11(15)8-13-20(16,17)12-5-3-7-19-12/h2-7,13H,8-9H2,1H3
• InChIKey: WBACCCAQIFTADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-methyl-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-methyl-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N~1~-(2-furylmethyl)-N~1~-methyl-N~2~-(2-thienylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65229714
• LogD (pH = 7.4): 0.6365107
• Log P: 0.6525032
• Molar Refractivity: 74.082 cm^3
• Polarizability: 29.46338 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -1.68
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5