3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 195907
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1)C)Cc1ccccc1)CC)c1ccc(cc1)C
• Canonical SMILES: CC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO6S/c1-4-25(29-36(32,33)22-13-10-18(2)11-14-22)28(31)34-21-12-15-23-19(3)24(27(30)35-26(23)17-21)16-20-8-6-5-7-9-20/h5-15,17,25,29H,4,16H2,1-3H3/t25-/m1/s1
• InChIKey: IMKWSSXRLJFHNW-RUZDIDTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251817
• PubChem CID: 3641384

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.7729225
• LogD (pH = 7.4): 5.772508
• Log P: 5.772928
• Molar Refractivity: 136.6287 cm^3
• Polarizability: 53.718655 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds