4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile

C24H22ClN3O3S — CID 139476680

IUPAC4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H22ClN3O3S/c25-10-1-11-32(30,31)28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h2-9,12,23H,1,10-11,13,16-17H2/b22-12+
InChIKeyOEAAEDHNJHJZJX-WSDLNYQXSA-N
MW467.98 g/mol
LogP3.52
Rot. Bonds7

About 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile

4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile (PubChem CID 139476680) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile
PubChem CID139476680
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H22ClN3O3S/c25-10-1-11-32(30,31)28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h2-9,12,23H,1,10-11,13,16-17H2/b22-12+
InChIKeyOEAAEDHNJHJZJX-WSDLNYQXSA-N
XLogP3.52
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Benzylpiperidin-1-yl)sulfonyl-1-(4-methylphenyl)ethanone
CID 58914922
4-[[1-(3-Chloropropylsulfonyl)-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476610
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476669
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476679
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476685
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476692
4-[(E)-[(5E)-1-(3-chloropropylsulfanyl)-5-[(4-cyanocyclohexa-2,4-dien-1-yl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477306
4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477309
4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477317
4-[(E)-[(5Z)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477596
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139477601
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(methylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile;ethane
CID 153340443

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile (CID 139476680) is 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile is N#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)CC(Cc3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The InChIKey is OEAAEDHNJHJZJX-WSDLNYQXSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-10-1-11-32(30,31)28-16-22(12-18-2-6-20(14-26)7-3-18)24(29)23(17-28)13-19-4-8-21(15-27)9-5-19/h2-9,12,23H,1,10-11,13,16-17H2/b22-12+.
What are the key properties of 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile?
4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile has a molecular weight of 467.98 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 139476680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).