6-oxo-6H-benzo[c]chromen-3-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 197408
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c3c(c2cc1)cccc3)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H25NO6S/c1-4-17(3)24(27-34(30,31)19-12-9-16(2)10-13-19)26(29)32-18-11-14-21-20-7-5-6-8-22(20)25(28)33-23(21)15-18/h5-15,17,24,27H,4H2,1-3H3/t17-,24+/m0/s1
• InChIKey: YJBXMXYLVLSDFT-BXKMTCNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

Database IDs

• PubChem SID: 164253318
• PubChem CID: 1751046

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.451114
• LogD (pH = 7.4): 5.450699
• Log P: 5.4511194
• Molar Refractivity: 127.7567 cm^3
• Polarizability: 51.52822 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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