[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate

C25H21ClN2O5S — CID 126080389

IUPAC[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-3-32-24-15-18(14-19(16-27)25(29)28-22-7-5-4-6-17(22)2)8-13-23(24)33-34(30,31)21-11-9-20(26)10-12-21/h4-15H,3H2,1-2H3,(H,28,29)/b19-14+
InChIKeyRICQLAIIFOKDIY-XMHGGMMESA-N
MW496.97 g/mol
LogP5.36
Rot. Bonds8

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

[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126080389) has the molecular formula C25H21ClN2O5S and a molecular weight of 496.97 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126080389
Molecular FormulaC25H21ClN2O5S
Molecular Weight496.97 g/mol
Exact Mass496.09
IUPAC Name[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O5S/c1-3-32-24-15-18(14-19(16-27)25(29)28-22-7-5-4-6-17(22)2)8-13-23(24)33-34(30,31)21-11-9-20(26)10-12-21/h4-15H,3H2,1-2H3,(H,28,29)/b19-14+
InChIKeyRICQLAIIFOKDIY-XMHGGMMESA-N
XLogP5.36
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.36
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

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
[2,6-dichloro-4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CID 126079026
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 7911766
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 3807791
methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 1277846
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212
[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 171332658

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126080389) is [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is RICQLAIIFOKDIY-XMHGGMMESA-N. The full InChI is InChI=1S/C25H21ClN2O5S/c1-3-32-24-15-18(14-19(16-27)25(29)28-22-7-5-4-6-17(22)2)8-13-23(24)33-34(30,31)21-11-9-20(26)10-12-21/h4-15H,3H2,1-2H3,(H,28,29)/b19-14+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 496.97 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126080389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).