N-(6-methoxyquinolin-8-yl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 130049
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: O=S(=O)(c1ccc(cc1)C)Nc1cc(OC)cc2cccnc12
• Canonical SMILES: COc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(c1)cccn2
• InChI: InChI=1S/C17H16N2O3S/c1-12-5-7-15(8-6-12)23(20,21)19-16-11-14(22-2)10-13-4-3-9-18-17(13)16/h3-11,19H,1-2H3
• InChIKey: HKRNYOZJJMFDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxyquinolin-8-yl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: TSQ
• Synonyms: TSQ

Database IDs

• CAS Number: 109628-27-5
• PubChem SID: 162224334
• PubChem CID: 130606
• Chemspider ID: 115530
• Wikipedia Title: TSQ

CALCULATED PROPERTIES

• Acid pKa: 6.9872108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9510183
• LogD (pH = 7.4): 2.5298796
• Log P: 2.974316
• Molar Refractivity: 88.3159 cm^3
• Polarizability: 36.08138 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true