4-butyl-2-oxo-2H-chromen-7-yl 3-methyl-2-(4-methylbenzenesulfonamido)pentanoate

• ChemBase ID: 195777
• Molecular Formular: C26H31NO6S
• Molecular Mass: 485.59244
• Monoisotopic Mass: 485.18720872
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCCC)[C@@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H]([C@@H](CC)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H31NO6S/c1-5-7-8-19-15-24(28)33-23-16-20(11-14-22(19)23)32-26(29)25(18(4)6-2)27-34(30,31)21-12-9-17(3)10-13-21/h9-16,18,25,27H,5-8H2,1-4H3/t18-,25+/m1/s1
• InChIKey: MRZJGHGNMWTZET-CJAUYULYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251687
• PubChem CID: 1799362

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.942247
• LogD (pH = 7.4): 5.9418316
• Log P: 5.942252
• Molar Refractivity: 130.4512 cm^3
• Polarizability: 51.500034 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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