[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate

C22H14Br2N2O4S — CID 126079594

IUPAC[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H14Br2N2O4S/c23-17-12-15(11-16(14-25)22(27)26-18-7-3-1-4-8-18)21(20(24)13-17)30-31(28,29)19-9-5-2-6-10-19/h1-13H,(H,26,27)/b16-11+
InChIKeyGAUOGCKYILOAQB-LFIBNONCSA-N
MW562.24 g/mol
LogP5.52
Rot. Bonds6

About [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate

[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate (PubChem CID 126079594) has the molecular formula C22H14Br2N2O4S and a molecular weight of 562.24 g/mol. Its IUPAC name is [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
PubChem CID126079594
Molecular FormulaC22H14Br2N2O4S
Molecular Weight562.24 g/mol
Exact Mass559.90
IUPAC Name[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H14Br2N2O4S/c23-17-12-15(11-16(14-25)22(27)26-18-7-3-1-4-8-18)21(20(24)13-17)30-31(28,29)19-9-5-2-6-10-19/h1-13H,(H,26,27)/b16-11+
InChIKeyGAUOGCKYILOAQB-LFIBNONCSA-N
XLogP5.52
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.24
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
CID 126054232
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
[2,4-dibromo-6-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126071782
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126078576
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078705
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070199
(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126271226
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126267747

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate (CID 126079594) is [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate is N#C/C(=C\c1cc(Br)cc(Br)c1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate?
The InChIKey is GAUOGCKYILOAQB-LFIBNONCSA-N. The full InChI is InChI=1S/C22H14Br2N2O4S/c23-17-12-15(11-16(14-25)22(27)26-18-7-3-1-4-8-18)21(20(24)13-17)30-31(28,29)19-9-5-2-6-10-19/h1-13H,(H,26,27)/b16-11+.
What are the key properties of [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate?
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate has a molecular weight of 562.24 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate is sourced from PubChem (CID 126079594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).