[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate

C24H17BrCl2N2O5S — CID 126081327

IUPAC[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17BrCl2N2O5S/c1-2-33-22-13-15(11-16(14-28)24(30)29-19-7-3-17(26)4-8-19)12-21(25)23(22)34-35(31,32)20-9-5-18(27)6-10-20/h3-13H,2H2,1H3,(H,29,30)/b16-11+
InChIKeyVSAXTLYTSJSQOG-LFIBNONCSA-N
MW596.29 g/mol
LogP6.47
Rot. Bonds8

About [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate

[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126081327) has the molecular formula C24H17BrCl2N2O5S and a molecular weight of 596.29 g/mol. Its IUPAC name is [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126081327
Molecular FormulaC24H17BrCl2N2O5S
Molecular Weight596.29 g/mol
Exact Mass593.94
IUPAC Name[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17BrCl2N2O5S/c1-2-33-22-13-15(11-16(14-28)24(30)29-19-7-3-17(26)4-8-19)12-21(25)23(22)34-35(31,32)20-9-5-18(27)6-10-20/h3-13H,2H2,1H3,(H,29,30)/b16-11+
InChIKeyVSAXTLYTSJSQOG-LFIBNONCSA-N
XLogP6.47
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.29
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2-bromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126082203
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-chlorobenzenesulfonate
CID 126071073
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126394021
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126081327) is [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is VSAXTLYTSJSQOG-LFIBNONCSA-N. The full InChI is InChI=1S/C24H17BrCl2N2O5S/c1-2-33-22-13-15(11-16(14-28)24(30)29-19-7-3-17(26)4-8-19)12-21(25)23(22)34-35(31,32)20-9-5-18(27)6-10-20/h3-13H,2H2,1H3,(H,29,30)/b16-11+.
What are the key properties of [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate?
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 596.29 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126081327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).