ethyl 2-{[8-(4-methylbenzenesulfonamido)-2-(2-methylpropyl)quinolin-6-yl]oxy}acetate

• ChemBase ID: 168619
• Molecular Formular: C24H28N2O5S
• Molecular Mass: 456.55452
• Monoisotopic Mass: 456.17189301
• SMILES: c1(cc(c2c(c1)ccc(n2)CC(C)C)NS(=O)(=O)c1ccc(cc1)C)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(c1)ccc(n2)CC(C)C
• InChI: InChI=1S/C24H28N2O5S/c1-5-30-23(27)15-31-20-13-18-8-9-19(12-16(2)3)25-24(18)22(14-20)26-32(28,29)21-10-6-17(4)7-11-21/h6-11,13-14,16,26H,5,12,15H2,1-4H3
• InChIKey: POSCMZAFMIECJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[8-(4-methylbenzenesulfonamido)-2-(2-methylpropyl)quinolin-6-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[8-(4-methylbenzenesulfonamido)-2-(2-methylpropyl)quinolin-6-yl]oxy}acetate
• Synonyms: 2-[[8-[[(4-Methylphenyl)sulfonyl]amino]-2-(2-methylpropyl)-6-quinolinyl]oxy]acetic Acid Ethyl Ester; Ethyl 2-(2-Isobutyl-6-quinolyloxy-8-p-toluenesulfonamido)acetate

Database IDs

• CAS Number: 316124-91-1
• PubChem SID: 162262751
• PubChem CID: 5154680

CALCULATED PROPERTIES

• Acid pKa: 6.9865055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.48498
• LogD (pH = 7.4): 4.071911
• Log P: 4.518495
• Molar Refractivity: 122.2862 cm^3
• Polarizability: 49.657166 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 146.5-148.5°C

DETAILS

Toronto Research Chemicals - E921225

A fluorescent reagent and indicator of intracellular zinc ions.

REFERENCES

• Kimber, M.C., et al.: J. Org. Chem., 65, 8204 (2000)