4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C23H18ClN3O3S — CID 139477309

IUPAC4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O3S/c24-9-10-31(29,30)27-15-21(11-17-1-5-19(13-25)6-2-17)23(28)22(16-27)12-18-3-7-20(14-26)8-4-18/h1-8,11-12H,9-10,15-16H2/b21-11+,22-12+
InChIKeyOOOCNZYOLMPXLL-XHQRYOPUSA-N
MW451.94 g/mol
LogP3.35
Rot. Bonds5

About 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139477309) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID139477309
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O3S/c24-9-10-31(29,30)27-15-21(11-17-1-5-19(13-25)6-2-17)23(28)22(16-27)12-18-3-7-20(14-26)8-4-18/h1-8,11-12H,9-10,15-16H2/b21-11+,22-12+
InChIKeyOOOCNZYOLMPXLL-XHQRYOPUSA-N
XLogP3.35
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961428
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961855
4-[[5-[(4-Cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 174903122
4-[[5-[(2-Fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 174904650
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476607
4-[[1-(3-Chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476610
4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476618
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476669
4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476670
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476679
4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476680
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476685

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139477309) is 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is OOOCNZYOLMPXLL-XHQRYOPUSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c24-9-10-31(29,30)27-15-21(11-17-1-5-19(13-25)6-2-17)23(28)22(16-27)12-18-3-7-20(14-26)8-4-18/h1-8,11-12H,9-10,15-16H2/b21-11+,22-12+.
What are the key properties of 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 451.94 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139477309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).