2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

• ChemBase ID: 198125
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(N[C@@H](C(=O)Oc1cc2oc(=O)cc(c2cc1)CCC)CC)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC
• InChI: InChI=1S/C23H25NO6S/c1-4-6-16-13-22(25)30-21-14-17(9-12-19(16)21)29-23(26)20(5-2)24-31(27,28)18-10-7-15(3)8-11-18/h7-14,20,24H,4-6H2,1-3H3/t20-/m1/s1
• InChIKey: MOQUDWSJMGRBCK-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 2-(4-methylbenzenesulfonamido)butanoate

Database IDs

• PubChem SID: 164254035
• PubChem CID: 4263612

CALCULATED PROPERTIES

• Acid pKa: 10.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.688137
• LogD (pH = 7.4): 4.687722
• Log P: 4.6881423
• Molar Refractivity: 116.7776 cm^3
• Polarizability: 45.989002 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds