(4Z)-4-(ethoxymethylidene)-2-[4-(morpholine-4-sulfonyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 230667
• Molecular Formular: C22H22N2O6S
• Molecular Mass: 442.48488
• Monoisotopic Mass: 442.11985743
• SMILES: N1(C(=O)/C(=C\OCC)/c2c(C1=O)cccc2)c1ccc(S(=O)(=O)N2CCOCC2)cc1
• Canonical SMILES: CCO/C=C/1\C(=O)N(c2ccc(cc2)S(=O)(=O)N2CCOCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O6S/c1-2-29-15-20-18-5-3-4-6-19(18)21(25)24(22(20)26)16-7-9-17(10-8-16)31(27,28)23-11-13-30-14-12-23/h3-10,15H,2,11-14H2,1H3/b20-15-
• InChIKey: ZMNXYNKVNAQOMR-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(ethoxymethylidene)-2-[4-(morpholine-4-sulfonyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: (4Z)-4-(ethoxymethylidene)-2-[4-(morpholine-4-sulfonyl)phenyl]isoquinoline-1,3-dione
• Synonyms: 4-Ethoxymethylene-2-[4-(morpholine-4-sulfonyl)-phenyl]-4H-isoquinoline-1,3-dione

Database IDs

• MDL Number: MFCD03656266
• PubChem SID: 164286577
• PubChem CID: 2386900

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8593678
• LogD (pH = 7.4): 1.8593693
• Log P: 1.8593693
• Molar Refractivity: 114.9217 cm^3
• Polarizability: 44.652267 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%