N-[2-(dimethylsulfamoyl)ethyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase ID: 655853
• Molecular Formular: C14H16N2O5S
• Molecular Mass: 324.35224
• Monoisotopic Mass: 324.07799262
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H16N2O5S/c1-16(2)22(19,20)8-7-15-14(18)13-9-11(17)10-5-3-4-6-12(10)21-13/h3-6,9H,7-8H2,1-2H3,(H,15,18)
• InChIKey: QNWBIQXRPXBPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-4-oxochromene-2-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-4-oxo-4H-chromene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39339262
• LogD (pH = 7.4): -0.3933927
• Log P: -0.3933926
• Molar Refractivity: 81.3274 cm^3
• Polarizability: 31.434717 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -2.82
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4