7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 196664
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCC(=O)Oc1c2c(cc(=O)oc2cc(c1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)CCNS(=O)(=O)c1ccc(cc1)C)cc(c2)C
• InChI: InChI=1S/C23H25NO6S/c1-4-5-17-14-22(26)30-20-13-16(3)12-19(23(17)20)29-21(25)10-11-24-31(27,28)18-8-6-15(2)7-9-18/h6-9,12-14,24H,4-5,10-11H2,1-3H3
• InChIKey: KZBALYBKYHAGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: 7-methyl-2-oxo-4-propylchromen-5-yl 3-(4-methylbenzenesulfonamido)propanoate

Database IDs

• PubChem SID: 164252574
• PubChem CID: 1749355

CALCULATED PROPERTIES

• Acid pKa: 10.402398
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.347285
• LogD (pH = 7.4): 4.346907
• Log P: 4.3472896
• Molar Refractivity: 117.5003 cm^3
• Polarizability: 45.916264 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