[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

C23H15Cl3N2O4S — CID 126079026

IUPAC[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H15Cl3N2O4S/c1-14-4-2-3-5-21(14)28-23(29)16(13-27)10-15-11-19(25)22(20(26)12-15)32-33(30,31)18-8-6-17(24)7-9-18/h2-12H,1H3,(H,28,29)/b16-10+
InChIKeyKEDKSMIMVJKIHN-MHWRWJLKSA-N
MW521.81 g/mol
LogP6.27
Rot. Bonds6

About [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate

[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126079026) has the molecular formula C23H15Cl3N2O4S and a molecular weight of 521.81 g/mol. Its IUPAC name is [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126079026
Molecular FormulaC23H15Cl3N2O4S
Molecular Weight521.81 g/mol
Exact Mass519.98
IUPAC Name[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C23H15Cl3N2O4S/c1-14-4-2-3-5-21(14)28-23(29)16(13-27)10-15-11-19(25)22(20(26)12-15)32-33(30,31)18-8-6-17(24)7-9-18/h2-12H,1H3,(H,28,29)/b16-10+
InChIKeyKEDKSMIMVJKIHN-MHWRWJLKSA-N
XLogP6.27
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.81
LogP ≤ 56.27
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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Related Compounds

[2,4-dichloro-6-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126074372
[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126080389
[2,6-dichloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126075259
[2,4-dibromo-6-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126070199
[2-chloro-4-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126073651
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126268853
[2,4-dibromo-6-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 126065542
[2,6-dibromo-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126082203
[2-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 4205097
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126045142
[2-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 3700421

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate (CID 126079026) is [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is Cc1ccccc1NC(=O)/C(C#N)=C/c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is KEDKSMIMVJKIHN-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H15Cl3N2O4S/c1-14-4-2-3-5-21(14)28-23(29)16(13-27)10-15-11-19(25)22(20(26)12-15)32-33(30,31)18-8-6-17(24)7-9-18/h2-12H,1H3,(H,28,29)/b16-10+.
What are the key properties of [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate?
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 521.81 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126079026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).