[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

C24H18Br2N2O5S — CID 126074075

About [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate

[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 126074075) has the molecular formula C24H18Br2N2O5S and a molecular weight of 606.29 g/mol. Its IUPAC name is [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• PubChem CID: 126074075
• Molecular Formula: C24H18Br2N2O5S
• Molecular Weight: 606.29 g/mol
• Exact Mass: 603.93
• IUPAC Name: [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1
• InChI: InChI=1S/C24H18Br2N2O5S/c1-2-32-19-10-8-18(9-11-19)28-24(29)17(15-27)12-16-13-21(25)23(22(26)14-16)33-34(30,31)20-6-4-3-5-7-20/h3-14H,2H2,1H3,(H,28,29)/b17-12+
• InChIKey: PJWIXMUDONUBCK-SFQUDFHCSA-N
• XLogP: 5.92
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.29
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The IUPAC name of [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 126074075) is [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

What is the SMILES notation for [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The canonical SMILES for [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1.

What is the InChIKey of [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The InChIKey is PJWIXMUDONUBCK-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H18Br2N2O5S/c1-2-32-19-10-8-18(9-11-19)28-24(29)17(15-27)12-16-13-21(25)23(22(26)14-16)33-34(30,31)20-6-4-3-5-7-20/h3-14H,2H2,1H3,(H,28,29)/b17-12+.

What are the key properties of [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 606.29 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126074075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).