ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate

C22H16ClNO5S — CID 3802181

IUPACethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C(C#N)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H16ClNO5S/c1-2-28-22(25)16-5-3-15(4-6-16)21-12-9-18(29-21)13-20(14-24)30(26,27)19-10-7-17(23)8-11-19/h3-13H,2H2,1H3
InChIKeyLLMTXLXTKZPTFK-UHFFFAOYSA-N
MW441.89 g/mol
LogP5.12
Rot. Bonds6

About ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate

ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 3802181) has the molecular formula C22H16ClNO5S and a molecular weight of 441.89 g/mol. Its IUPAC name is ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID3802181
Molecular FormulaC22H16ClNO5S
Molecular Weight441.89 g/mol
Exact Mass441.04
IUPAC Nameethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C(C#N)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C22H16ClNO5S/c1-2-28-22(25)16-5-3-15(4-6-16)21-12-9-18(29-21)13-20(14-24)30(26,27)19-10-7-17(23)8-11-19/h3-13H,2H2,1H3
InChIKeyLLMTXLXTKZPTFK-UHFFFAOYSA-N
XLogP5.12
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(4-chlorophenyl)sulfonyl-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2700209
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
CID 27128623
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
methyl 4-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]benzoate
CID 2793048
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4662350
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate (CID 3802181) is ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C(C#N)S(=O)(=O)c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is LLMTXLXTKZPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO5S/c1-2-28-22(25)16-5-3-15(4-6-16)21-12-9-18(29-21)13-20(14-24)30(26,27)19-10-7-17(23)8-11-19/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 441.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-(4-chlorophenyl)sulfonyl-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 3802181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).