2-(4-Chlorophenyl)sulfonyl-3-(4-phenoxyanilino)prop-2-enenitrile
Basic information
- CAS
1024714-08-6- Standard SMILES
N#CC(=CNc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1- InChIKey
UTCSIJYRWACDFO-UHFFFAOYSA-N- Molecular formula
- C21H15ClN2O3S
- Average molar mass
- 410.9 g/mol
- Monoisotopic mass
- 410.0491912
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)sulfonyl-3-(4-phenoxyanilino)prop-2-enenitrile
- IUPAC
- 2-(4-chlorophenyl)sulfonyl-3-(4-phenoxyanilino)prop-2-enenitrile
- English name
- 2-((4-CHLOROPHENYL)SULFONYL)-3-((4-PHENOXYPHENYL)AMINO)PROP-2-ENENITRILE
- Molecular formula
- C21H15ClN2O3S
- Molecular weight
- 410.88
Names & synonyms
C21H15ClN2O3S2-(4-chlorophenyl)sulfonyl-3-(4-phenoxyanilino)prop-2-enenitrileZQB714082-((4-CHLOROPHENYL)SULFONYL)-3-((4-PHENOXYPHENYL)AMINO)PROP-2-ENENITRILE2-Propenenitrile, 2-[(4-chlorophenyl)sulfonyl]-3-[(4-phenoxyphenyl)amino]-(2Z)-2-(4-chlorobenzenesulfonyl)-3-[(4-phenoxyphenyl)amino]prop-2-enenitrile
Database identifiers
- CAS
1024714-08-6- PubChem CID
- 4289026
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 87.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 672
Physicochemical properties
- Boiling point
- 585.193 · 585.193±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.382 · 1.382±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -2.608 · -2.608±0.70(predicted)
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