4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 195281
• Molecular Formular: C28H27NO7S
• Molecular Mass: 521.58148
• Monoisotopic Mass: 521.15082321
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO7S/c1-5-24(29-37(32,33)21-12-6-17(2)7-13-21)28(31)35-25-15-14-22-23(16-26(30)36-27(22)18(25)3)19-8-10-20(34-4)11-9-19/h6-16,24,29H,5H2,1-4H3/t24-/m1/s1
• InChIKey: CJNMQGRTENFCQH-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164251191
• PubChem CID: 3798935

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2885537
• LogD (pH = 7.4): 5.288139
• Log P: 5.288559
• Molar Refractivity: 148.3507 cm^3
• Polarizability: 54.32749 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds