[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

C24H18BrClN2O5S — CID 3700421

IUPAC[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H18BrClN2O5S/c1-15-3-9-20(10-4-15)34(30,31)33-23-21(25)12-16(13-22(23)32-2)11-17(14-27)24(29)28-19-7-5-18(26)6-8-19/h3-13H,1-2H3,(H,28,29)
InChIKeyFQTJKMOPLLSVMJ-UHFFFAOYSA-N
MW561.84 g/mol
LogP5.73
Rot. Bonds7

About [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 3700421) has the molecular formula C24H18BrClN2O5S and a molecular weight of 561.84 g/mol. Its IUPAC name is [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID3700421
Molecular FormulaC24H18BrClN2O5S
Molecular Weight561.84 g/mol
Exact Mass559.98
IUPAC Name[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H18BrClN2O5S/c1-15-3-9-20(10-4-15)34(30,31)33-23-21(25)12-16(13-22(23)32-2)11-17(14-27)24(29)28-19-7-5-18(26)6-8-19/h3-13H,1-2H3,(H,28,29)
InChIKeyFQTJKMOPLLSVMJ-UHFFFAOYSA-N
XLogP5.73
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.84
LogP ≤ 55.73
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-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126069798
[2-bromo-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126078826
[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126082203
[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081327
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
[2,4-dibromo-6-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070179
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126077818
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225672
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 3700421) is [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is FQTJKMOPLLSVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O5S/c1-15-3-9-20(10-4-15)34(30,31)33-23-21(25)12-16(13-22(23)32-2)11-17(14-27)24(29)28-19-7-5-18(26)6-8-19/h3-13H,1-2H3,(H,28,29).
What are the key properties of [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 561.84 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3700421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).