N-[4-(2,1,3-benzothiadiazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

• ChemBase ID: 615574
• Molecular Formular: C17H16N4O4S2
• Molecular Mass: 404.46334
• Monoisotopic Mass: 404.06129701
• SMILES: c1(c2nsnc2ccc1)C1c2c(NC(=O)C1)cc(c(NS(=O)(=O)C)c2)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1cccc2c1nsn2
• InChI: InChI=1S/C17H16N4O4S2/c1-25-15-8-13-11(6-14(15)21-27(2,23)24)10(7-16(22)18-13)9-4-3-5-12-17(9)20-26-19-12/h3-6,8,10,21H,7H2,1-2H3,(H,18,22)
• InChIKey: QOZIVSFQBPNVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,1,3-benzothiadiazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide
• IUPAC Traditional name: N-[4-(2,1,3-benzothiadiazol-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]methanesulfonamide
• Synonyms: N-[4-(2,1,3-benzothiadiazol-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.886981
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.294964
• LogD (pH = 7.4): 1.1898898
• Log P: 1.2965388
• Molar Refractivity: 102.4583 cm^3
• Polarizability: 40.098476 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.61
• LOG S: -3.52
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 3