8-[(benzylsulfamoyl)amino]quinoline-2-carboxylic acid

• ChemBase ID: 530296
• Molecular Formular: C17H15N3O4S
• Molecular Mass: 357.3837
• Monoisotopic Mass: 357.07832698
• SMILES: S(=O)(=O)(Nc1c2nc(C(=O)O)ccc2ccc1)NCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(n1)c(ccc2)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H15N3O4S/c21-17(22)15-10-9-13-7-4-8-14(16(13)19-15)20-25(23,24)18-11-12-5-2-1-3-6-12/h1-10,18,20H,11H2,(H,21,22)
• InChIKey: HEJQPFRTEMYXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(benzylsulfamoyl)amino]quinoline-2-carboxylic acid
• IUPAC Traditional name: 8-[(benzylsulfamoyl)amino]quinoline-2-carboxylic acid
• Synonyms: 8-{[(benzylamino)sulfonyl]amino}quinoline-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0296195
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.32175472
• LogD (pH = 7.4): -1.2517484
• Log P: 2.0395677
• Molar Refractivity: 91.8307 cm^3
• Polarizability: 37.54262 Å^3
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.49
• LOG S: -4.79
• Polar Surface Area: 108.39 Å^2
• Rotatable Bonds: 4