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

• ChemBase ID: 196722
• 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)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C26H25NO6S/c1-16(2)14-23(27-34(30,31)19-11-8-17(3)9-12-19)26(29)32-18-10-13-21-20-6-4-5-7-22(20)25(28)33-24(21)15-18/h4-13,15-16,23,27H,14H2,1-3H3/t23-/m1/s1
• InChIKey: UPADPZFEOKPQGK-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252632
• PubChem CID: 1749461

CALCULATED PROPERTIES

• Acid pKa: 10.361514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3731604
• LogD (pH = 7.4): 5.3727455
• Log P: 5.373166
• Molar Refractivity: 127.8337 cm^3
• Polarizability: 51.528225 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