ethyl 3-benzyl-1-methanesulfonyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

• ChemBase ID: 116746
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: N1(S(=O)(=O)C)CC(C(=O)OCC)(Cc2c1cccc2)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(Cc2ccccc2)Cc2ccccc2N(C1)S(=O)(=O)C
• InChI: InChI=1S/C20H23NO4S/c1-3-25-19(22)20(13-16-9-5-4-6-10-16)14-17-11-7-8-12-18(17)21(15-20)26(2,23)24/h4-12H,3,13-15H2,1-2H3
• InChIKey: QDXHAHLQIQKXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-methanesulfonyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-methanesulfonyl-2,4-dihydroquinoline-3-carboxylate
• Synonyms: Ethyl 3-benzyl-1-(methylsulfonyl)-1,2,3,4-tetrahydro-3-quinolinecarboxylate

Database IDs

• MDL Number: MFCD16653096
• PubChem SID: 162101853
• PubChem CID: 45496504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.070259
• LogD (pH = 7.4): 3.070259
• Log P: 3.070259
• Molar Refractivity: 100.3491 cm^3
• Polarizability: 39.99433 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.332

Product Information

• Purity: 95+%