ethyl 3-benzyl-1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 116747
• Molecular Formular: C25H24FNO4S
• Molecular Mass: 453.5257632
• Monoisotopic Mass: 453.14100747
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c1cccc2)Cc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2N(C1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C25H24FNO4S/c1-2-31-24(28)25(16-19-8-4-3-5-9-19)17-20-10-6-7-11-23(20)27(18-25)32(29,30)22-14-12-21(26)13-15-22/h3-15H,2,16-18H2,1H3
• InChIKey: IZWJJQAFBDYEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-(4-fluorobenzenesulfonyl)-2,4-dihydroquinoline-3-carboxylate
• Synonyms: Ethyl 3-benzyl-1-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-3-quinolinecarboxylate

Database IDs

• MDL Number: MFCD16653097
• PubChem SID: 162102199
• PubChem CID: 45496505

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.327487
• LogD (pH = 7.4): 5.327487
• Log P: 5.327487
• Molar Refractivity: 120.7145 cm^3
• Polarizability: 47.369038 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.139

Product Information

• Purity: 95+%