4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-2-phenylacetate

• ChemBase ID: 198330
• Molecular Formular: C29H29NO6S
• Molecular Mass: 519.60866
• Monoisotopic Mass: 519.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c(c2c(c(cc(=O)o2)CCCC)cc1)C)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C29H29NO6S/c1-4-5-9-22-18-26(31)36-28-20(3)25(17-16-24(22)28)35-29(32)27(21-10-7-6-8-11-21)30-37(33,34)23-14-12-19(2)13-15-23/h6-8,10-18,27,30H,4-5,9H2,1-3H3/t27-/m1/s1
• InChIKey: UHRCAKHYXKGXNA-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254240
• PubChem CID: 3441020

CALCULATED PROPERTIES

• Acid pKa: 10.346569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4912696
• LogD (pH = 7.4): 6.49084
• Log P: 6.491275
• Molar Refractivity: 141.7598 cm^3
• Polarizability: 55.48058 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