4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 197182
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCNS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C24H27NO6S/c1-4-5-6-18-15-23(27)31-21-14-17(3)13-20(24(18)21)30-22(26)11-12-25-32(28,29)19-9-7-16(2)8-10-19/h7-10,13-15,25H,4-6,11-12H2,1-3H3
• InChIKey: ITIGQVLQROLBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164253092
• PubChem CID: 1750574

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7918534
• LogD (pH = 7.4): 4.791476
• Log P: 4.791858
• Molar Refractivity: 122.1013 cm^3
• Polarizability: 47.75241 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds