8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 197456
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCC)cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC
• InChI: InChI=1S/C24H27NO6S/c1-5-7-17-14-22(26)31-23-16(4)21(13-12-19(17)23)30-24(27)20(6-2)25-32(28,29)18-10-8-15(3)9-11-18/h8-14,20,25H,5-7H2,1-4H3/t20-/m1/s1
• InChIKey: ITVRYVUXKOZPMU-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164253366
• PubChem CID: 5221805

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.201558
• LogD (pH = 7.4): 5.2011437
• Log P: 5.201564
• Molar Refractivity: 121.8188 cm^3
• Polarizability: 47.752098 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds