N-[2-(dimethylsulfamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 857751
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H17N3O4S/c1-17(2)22(20,21)8-7-15-14(19)12-9-16-13(18)11-6-4-3-5-10(11)12/h3-6,9H,7-8H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: ACCJYHULYSTTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.87518334
• LogD (pH = 7.4): -0.87520766
• Log P: -0.87518275
• Molar Refractivity: 82.169 cm^3
• Polarizability: 31.747221 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.76
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 4