4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

• ChemBase ID: 195347
• Molecular Formular: C25H29NO6S
• Molecular Mass: 471.56586
• Monoisotopic Mass: 471.17155865
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CC)CCCC)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](C(=O)Oc1cc(C)cc2c1c(CC)cc(=O)o2)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H29NO6S/c1-5-7-8-20(26-33(29,30)19-11-9-16(3)10-12-19)25(28)32-22-14-17(4)13-21-24(22)18(6-2)15-23(27)31-21/h9-15,20,26H,5-8H2,1-4H3/t20-/m1/s1
• InChIKey: GEKGHUNSXUGLBQ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl 2-(4-methylbenzenesulfonamido)hexanoate

Database IDs

• PubChem SID: 164251257
• PubChem CID: 3667380

CALCULATED PROPERTIES

• Acid pKa: 10.3615465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.646127
• LogD (pH = 7.4): 5.6457124
• Log P: 5.6461325
• Molar Refractivity: 126.4198 cm^3
• Polarizability: 49.589016 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