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

• ChemBase ID: 231260
• Molecular Formular: C22H24N2O5S
• Molecular Mass: 428.50136
• Monoisotopic Mass: 428.14059288
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1cc(S(=O)(=O)N(CC)CC)ccc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2cccc(c2)S(=O)(=O)N(CC)CC)C(=O)c2c1cccc2
• InChI: InChI=1S/C22H24N2O5S/c1-4-23(5-2)30(27,28)17-11-9-10-16(14-17)24-21(25)19-13-8-7-12-18(19)20(22(24)26)15-29-6-3/h7-15H,4-6H2,1-3H3/b20-15-
• InChIKey: QHJZLRUMGCHVHP-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03972105
• PubChem SID: 164287170
• PubChem CID: 5940625

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.791484
• LogD (pH = 7.4): 2.7914855
• Log P: 2.7914855
• Molar Refractivity: 115.3444 cm^3
• Polarizability: 44.652832 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.777

Product Information

• Purity: 95%