2-oxo-2H-chromen-7-yl 4-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 196815
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)ccc2cc1)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H23NO6S/c1-14(2)12-19(23-30(26,27)18-9-4-15(3)5-10-18)22(25)28-17-8-6-16-7-11-21(24)29-20(16)13-17/h4-11,13-14,19,23H,12H2,1-3H3/t19-/m0/s1
• InChIKey: LTFVVXIONUKBKZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252725
• PubChem CID: 1749686

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2311926
• LogD (pH = 7.4): 4.2307777
• Log P: 4.231198
• Molar Refractivity: 112.4432 cm^3
• Polarizability: 44.154373 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds