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

• ChemBase ID: 195701
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)C)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25NO6S/c1-5-6-20(24-31(27,28)18-10-7-14(2)8-11-18)23(26)29-17-9-12-19-15(3)16(4)22(25)30-21(19)13-17/h7-13,20,24H,5-6H2,1-4H3/t20-/m1/s1
• InChIKey: PGEPMAKQHFTJEB-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251611
• PubChem CID: 5125049

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6391187
• LogD (pH = 7.4): 4.638704
• Log P: 4.639124
• Molar Refractivity: 116.5337 cm^3
• Polarizability: 45.988895 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