4-butyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 197732
• Molecular Formular: C28H27NO6S
• Molecular Mass: 505.58208
• Monoisotopic Mass: 505.15590859
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCCC)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H27NO6S/c1-3-4-8-21-17-26(30)35-25-18-22(13-16-24(21)25)34-28(31)27(20-9-6-5-7-10-20)29-36(32,33)23-14-11-19(2)12-15-23/h5-7,9-18,27,29H,3-4,8H2,1-2H3/t27-/m1/s1
• InChIKey: GALCYHHIBLIXLN-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253642
• PubChem CID: 3367304

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.977848
• LogD (pH = 7.4): 5.977419
• Log P: 5.977854
• Molar Refractivity: 136.7186 cm^3
• Polarizability: 53.715267 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds