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

C24H20ClN3O3S — CID 139477317

IUPAC4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H20ClN3O3S/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/h2-9,12-13H,1,10-11,16-17H2/b22-12+,23-13+
InChIKeyHHBSVBXEUKKQMT-FWSOMWAYSA-N
MW465.96 g/mol
LogP3.74
Rot. Bonds6

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

4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139477317) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID139477317
Molecular FormulaC24H20ClN3O3S
Molecular Weight465.96 g/mol
Exact Mass465.09
IUPAC Name4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C24H20ClN3O3S/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/h2-9,12-13H,1,10-11,16-17H2/b22-12+,23-13+
InChIKeyHHBSVBXEUKKQMT-FWSOMWAYSA-N
XLogP3.74
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139477317) is 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2\CN(S(=O)(=O)CCCCl)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is HHBSVBXEUKKQMT-FWSOMWAYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/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/h2-9,12-13H,1,10-11,16-17H2/b22-12+,23-13+.
What are the key properties of 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 465.96 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139477317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).