[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

C22H12Cl4N2O4S — CID 126074372

IUPAC[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H12Cl4N2O4S/c23-15-5-7-17(8-6-15)33(30,31)32-21-13(10-16(24)11-19(21)26)9-14(12-27)22(29)28-20-4-2-1-3-18(20)25/h1-11H,(H,28,29)/b14-9+
InChIKeyFGGBPAPGOUBZCB-NTEUORMPSA-N
MW542.23 g/mol
LogP6.61
Rot. Bonds6

About [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126074372) has the molecular formula C22H12Cl4N2O4S and a molecular weight of 542.23 g/mol. Its IUPAC name is [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126074372
Molecular FormulaC22H12Cl4N2O4S
Molecular Weight542.23 g/mol
Exact Mass539.93
IUPAC Name[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H12Cl4N2O4S/c23-15-5-7-17(8-6-15)33(30,31)32-21-13(10-16(24)11-19(21)26)9-14(12-27)22(29)28-20-4-2-1-3-18(20)25/h1-11H,(H,28,29)/b14-9+
InChIKeyFGGBPAPGOUBZCB-NTEUORMPSA-N
XLogP6.61
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.23
LogP ≤ 56.61
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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Launch Full Analysis

Related Compounds

[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126069786
[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078705
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126079026
(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126052031
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide
CID 126088756
[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070199
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
dimethyl 2-[[3,5-dichloro-2-(4-chlorophenyl)sulfonyloxyphenyl]methylidene]propanedioate
CID 126076542
[2,6-dichloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126075259
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126076256

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (CID 126074372) is [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is N#C/C(=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is FGGBPAPGOUBZCB-NTEUORMPSA-N. The full InChI is InChI=1S/C22H12Cl4N2O4S/c23-15-5-7-17(8-6-15)33(30,31)32-21-13(10-16(24)11-19(21)26)9-14(12-27)22(29)28-20-4-2-1-3-18(20)25/h1-11H,(H,28,29)/b14-9+.
What are the key properties of [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 542.23 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126074372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).