4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196283
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)C)cc1)C)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-5-6-19(24-31(27,28)17-9-7-14(2)8-10-17)23(26)29-20-12-11-18-15(3)13-21(25)30-22(18)16(20)4/h7-13,19,24H,5-6H2,1-4H3/t19-/m1/s1
• InChIKey: DKHMMCFFLDOIKJ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164252193
• PubChem CID: 3602572

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7569895
• LogD (pH = 7.4): 4.7565746
• Log P: 4.7569947
• Molar Refractivity: 117.2178 cm^3
• Polarizability: 45.916107 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds