3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196472
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(c(c(=O)oc2cc(c1)C)C)C)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27NO6S/c1-6-7-19(25-32(28,29)18-10-8-14(2)9-11-18)24(27)31-21-13-15(3)12-20-22(21)16(4)17(5)23(26)30-20/h8-13,19,25H,6-7H2,1-5H3/t19-/m1/s1
• InChIKey: QLXKFUKKIMOPKW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164252382
• PubChem CID: 4528298

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.15254
• LogD (pH = 7.4): 5.1521254
• Log P: 5.1525455
• Molar Refractivity: 121.5749 cm^3
• Polarizability: 47.752056 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds