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

C26H28N4O3S — CID 139476679

IUPAC4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C26H28N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14,25H,3,12-13,15,18-19H2,1-2H3/b24-14+
InChIKeyYZBWHNVZBYXVBB-ZVHZXABRSA-N
MW476.60 g/mol
LogP2.84
Rot. Bonds8

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

4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (PubChem CID 139476679) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
PubChem CID139476679
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
SMILESCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C26H28N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14,25H,3,12-13,15,18-19H2,1-2H3/b24-14+
InChIKeyYZBWHNVZBYXVBB-ZVHZXABRSA-N
XLogP2.84
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-phenylphenyl)-[(3R)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25366958
(3-fluoro-4-phenylphenyl)-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25366963
[(3R)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 42527567
[(3S)-1-ethylsulfonylpiperidin-3-yl]-(3-fluoro-4-phenylphenyl)methanone
CID 42527568
(2-Fluoro-4-biphenylyl)[1-(isopropylsulfonyl)-3-piperidinyl]methanone
CID 45201285
[1-(Ethylsulfonyl)-3-piperidinyl](2-fluoro-4-biphenylyl)methanone
CID 45208600
[1-[(4-Fluorophenyl)methylsulfonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55913303
(4-Fluorophenyl)-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 110394120
[1-[(4-Fluorophenyl)methylsulfonyl]piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394657
(4-Fluorophenyl)-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]methanone
CID 110394843
3-[(4-Phenacylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 11292026
2-[4-[(4-Phenacylpiperazin-1-yl)sulfonylmethyl]phenyl]benzonitrile
CID 11465322

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile (CID 139476679) is 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is CN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)C(Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
The InChIKey is YZBWHNVZBYXVBB-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14,25H,3,12-13,15,18-19H2,1-2H3/b24-14+.
What are the key properties of 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile?
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile has a molecular weight of 476.60 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 139476679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).