3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
Basic information
- CAS
1396966-23-6- Standard SMILES
Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc1- InChIKey
SSXLJCCILUCTAU-UHFFFAOYSA-N- Molecular formula
- C31H24ClNO6S
- Average molar mass
- 574 g/mol
- Monoisotopic mass
- 573.10128617
Names & identifiers
- Preferred name
- 3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
- IUPAC
- [3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
- English name
- 3-(4-Chlorophenyl)-4-oxo-4H-chromen-7-yl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate
- Molecular formula
- C31H24ClNO6S
- Molecular weight
- 574.05
Names & synonyms
3-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl 2-(4-methylphenylsulfonamido)-3-phenylpropanoateOprea1_081847Oprea1_375121DTXSID101116041AKOS0305227851396966-23-63-(4-chlorophenyl)-4-oxo-4H-chromen-7-yl 2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoate3-(4-Chlorophenyl)-4-oxo-4H-1-benzopyran-7-yl N-(4-methylbenzene-1-sulfonyl)phenylalaninatePhenylalanine, N-[(4-methylphenyl)sulfonyl]-, 3-(4-chlorophenyl)-4-oxo-4H-1-benzopyran-7-yl ester
Database identifiers
- CAS
1396966-23-6- PubChem CID
- 3464136
- DTXSID
DTXSID101116041- EC Number
- 165-790-2
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Boiling point
- 765.409 · 765.409±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.374 · 1.374±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.268 · 9.268±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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