2-(4-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 572911
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C20H21N3O3S/c1-14-7-9-15(10-8-14)19-13-17(16-5-3-4-6-18(16)23-19)20(24)22-11-12-27(25,26)21-2/h3-10,13,21H,11-12H2,1-2H3,(H,22,24)
• InChIKey: AFVYNYYBZMTDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-(4-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]quinoline-4-carboxamide
• Synonyms: N-{2-[(methylamino)sulfonyl]ethyl}-2-(4-methylphenyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6922035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.42056
• LogD (pH = 7.4): 2.420782
• Log P: 2.4208047
• Molar Refractivity: 104.8782 cm^3
• Polarizability: 43.33449 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -4.02
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 5