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

C22H14Cl2N2O4S — CID 126069786

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

[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126069786) has the molecular formula C22H14Cl2N2O4S and a molecular weight of 473.34 g/mol. Its IUPAC name is [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• PubChem CID: 126069786
• Molecular Formula: C22H14Cl2N2O4S
• Molecular Weight: 473.34 g/mol
• Exact Mass: 472.01
• IUPAC Name: [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• SMILES: N#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H14Cl2N2O4S/c23-17-10-11-21(30-31(28,29)18-6-2-1-3-7-18)15(13-17)12-16(14-25)22(27)26-20-9-5-4-8-19(20)24/h1-13H,(H,26,27)/b16-12+
• InChIKey: BGBABDZJPDSCFH-FOWTUZBSSA-N
• XLogP: 5.31
• TPSA: 96.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.34
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The IUPAC name of [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126069786) is [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

What is the SMILES notation for [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The canonical SMILES for [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is N#C/C(=C\c1cc(Cl)ccc1OS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Cl.

What is the InChIKey of [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The InChIKey is BGBABDZJPDSCFH-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H14Cl2N2O4S/c23-17-10-11-21(30-31(28,29)18-6-2-1-3-7-18)15(13-17)12-16(14-25)22(27)26-20-9-5-4-8-19(20)24/h1-13H,(H,26,27)/b16-12+.

What are the key properties of [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

[4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 473.34 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126069786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).