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

• ChemBase ID: 196367
• Molecular Formular: C29H28ClNO6S
• Molecular Mass: 554.05372
• Monoisotopic Mass: 553.1325863
• SMILES: S(=O)(=O)(N[C@H](C(=O)Oc1cc2c(c(cc(=O)o2)CCCC)cc1Cl)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C29H28ClNO6S/c1-3-4-10-21-16-28(32)36-26-18-27(24(30)17-23(21)26)37-29(33)25(15-20-8-6-5-7-9-20)31-38(34,35)22-13-11-19(2)12-14-22/h5-9,11-14,16-18,25,31H,3-4,10,15H2,1-2H3/t25-/m0/s1
• InChIKey: GQISXFRHRFNZNH-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252277
• PubChem CID: 1800701

CALCULATED PROPERTIES

• Acid pKa: 10.360466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.8705544
• LogD (pH = 7.4): 6.870138
• Log P: 6.8705597
• Molar Refractivity: 146.2784 cm^3
• Polarizability: 57.46402 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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