6-chloro-2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

• ChemBase ID: 196069
• Molecular Formular: C28H26ClNO6S
• Molecular Mass: 540.02714
• Monoisotopic Mass: 539.11693624
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CCC)cc1Cl)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H26ClNO6S/c1-3-7-20-15-27(31)35-25-17-26(23(29)16-22(20)25)36-28(32)24(14-19-8-5-4-6-9-19)30-37(33,34)21-12-10-18(2)11-13-21/h4-6,8-13,15-17,24,30H,3,7,14H2,1-2H3/t24-/m0/s1
• InChIKey: YQTVZNNMJNXGDC-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-propyl-2H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-propylchromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Database IDs

• PubChem SID: 164251979
• PubChem CID: 1800000

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.4259853
• LogD (pH = 7.4): 6.4255695
• Log P: 6.425991
• Molar Refractivity: 141.6774 cm^3
• Polarizability: 55.627262 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds