4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 197347
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO6S/c1-5-17(23-30(26,27)16-8-6-13(2)7-9-16)22(25)29-19-11-14(3)10-18-21(19)15(4)12-20(24)28-18/h6-12,17,23H,5H2,1-4H3/t17-/m1/s1
• InChIKey: VTEAGKWFEDEBFS-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164253257
• PubChem CID: 3707422

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.312421
• LogD (pH = 7.4): 4.312006
• Log P: 4.312426
• Molar Refractivity: 112.6168 cm^3
• Polarizability: 44.08079 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds