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

• ChemBase ID: 196234
• Molecular Formular: C29H29NO7S
• Molecular Mass: 535.60806
• Monoisotopic Mass: 535.16647327
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C29H29NO7S/c1-5-19(3)28(30-38(33,34)23-13-6-18(2)7-14-23)29(32)36-22-12-15-24-25(17-27(31)37-26(24)16-22)20-8-10-21(35-4)11-9-20/h6-17,19,28,30H,5H2,1-4H3/t19-,28+/m0/s1
• InChIKey: MSGYERVVHNKRMK-HMILPKGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252144
• PubChem CID: 1800381

CALCULATED PROPERTIES

• Acid pKa: 10.360676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.584674
• LogD (pH = 7.4): 5.584258
• Log P: 5.584679
• Molar Refractivity: 152.3821 cm^3
• Polarizability: 56.238457 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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