[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C22H15ClN2O4S — CID 126076256

IUPAC[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O4S/c23-18-10-12-19(13-11-18)25-22(26)17(15-24)14-16-6-4-5-9-21(16)29-30(27,28)20-7-2-1-3-8-20/h1-14H,(H,25,26)/b17-14+
InChIKeyBAFLECGKNOXKAM-SAPNQHFASA-N
MW438.89 g/mol
LogP4.65
Rot. Bonds6

About [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126076256) has the molecular formula C22H15ClN2O4S and a molecular weight of 438.89 g/mol. Its IUPAC name is [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
PubChem CID126076256
Molecular FormulaC22H15ClN2O4S
Molecular Weight438.89 g/mol
Exact Mass438.04
IUPAC Name[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
SMILESN#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O4S/c23-18-10-12-19(13-11-18)25-22(26)17(15-24)14-16-6-4-5-9-21(16)29-30(27,28)20-7-2-1-3-8-20/h1-14H,(H,25,26)/b17-14+
InChIKeyBAFLECGKNOXKAM-SAPNQHFASA-N
XLogP4.65
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.65
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

[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126080918
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 96892840
[4-chloro-2-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126081829
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126078576
[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 4205097
[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126069786
[2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078386
[2,4-dichloro-6-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126078705
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
[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]-4,6-dibromophenyl] benzenesulfonate
CID 126079594
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126076256) is [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1ccccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
The InChIKey is BAFLECGKNOXKAM-SAPNQHFASA-N. The full InChI is InChI=1S/C22H15ClN2O4S/c23-18-10-12-19(13-11-18)25-22(26)17(15-24)14-16-6-4-5-9-21(16)29-30(27,28)20-7-2-1-3-8-20/h1-14H,(H,25,26)/b17-14+.
What are the key properties of [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?
[2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 438.89 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126076256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).