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

• ChemBase ID: 196324
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)C)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-5-6-18(24-31(27,28)17-9-7-14(2)8-10-17)23(26)30-20-12-15(3)11-19-22(20)16(4)13-21(25)29-19/h7-13,18,24H,5-6H2,1-4H3/t18-/m1/s1
• InChIKey: VXCWXUXNEJNGGD-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252234
• PubChem CID: 3817692

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: 45.91617 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