2-oxo-4-propyl-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 196757
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H23NO6S/c1-3-4-16-13-22(25)29-20-14-17(7-10-19(16)20)28-21(24)11-12-23-30(26,27)18-8-5-15(2)6-9-18/h5-10,13-14,23H,3-4,11-12H2,1-2H3
• InChIKey: RVZJELPOPIHGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252667
• PubChem CID: 1749536

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8338635
• LogD (pH = 7.4): 3.8334858
• Log P: 3.8338683
• Molar Refractivity: 112.4591 cm^3
• Polarizability: 44.153656 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