3-[(4Z)-4-(ethoxymethylidene)-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-(2-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 231269
• Molecular Formular: C24H19FN2O5S
• Molecular Mass: 466.4814632
• Monoisotopic Mass: 466.09987094
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1cc(S(=O)(=O)Nc2c(F)cccc2)ccc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2cccc(c2)S(=O)(=O)Nc2ccccc2F)C(=O)c2c1cccc2
• InChI: InChI=1S/C24H19FN2O5S/c1-2-32-15-20-18-10-3-4-11-19(18)23(28)27(24(20)29)16-8-7-9-17(14-16)33(30,31)26-22-13-6-5-12-21(22)25/h3-15,26H,2H2,1H3/b20-15-
• InChIKey: WDUAXRGBOAYVNU-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4Z)-4-(ethoxymethylidene)-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl]-N-(2-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(4Z)-4-(ethoxymethylidene)-1,3-dioxoisoquinolin-2-yl]-N-(2-fluorophenyl)benzenesulfonamide
• Synonyms: 3-(4-Ethoxymethylene-1,3-dioxo-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluoro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03965956
• PubChem SID: 164287179
• PubChem CID: 16226679

CALCULATED PROPERTIES

• Acid pKa: 8.379997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6543458
• LogD (pH = 7.4): 3.6167598
• Log P: 3.654854
• Molar Refractivity: 120.9445 cm^3
• Polarizability: 46.56402 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.701

Product Information

• Purity: 95%