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

• ChemBase ID: 197005
• Molecular Formular: C28H27NO7S
• Molecular Mass: 521.58148
• Monoisotopic Mass: 521.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)CCC)c1ccc(cc1)C
• Canonical SMILES: CCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO7S/c1-4-5-25(29-37(32,33)22-13-6-18(2)7-14-22)28(31)35-21-12-15-23-24(17-27(30)36-26(23)16-21)19-8-10-20(34-3)11-9-19/h6-17,25,29H,4-5H2,1-3H3/t25-/m1/s1
• InChIKey: WHFPWPURCDHWME-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252915
• PubChem CID: 4538812

CALCULATED PROPERTIES

• Acid pKa: 10.361547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.219701
• LogD (pH = 7.4): 5.219286
• Log P: 5.219706
• Molar Refractivity: 147.9105 cm^3
• Polarizability: 54.400898 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds