4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C25H24N4O3S — CID 155655153

IUPAC4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(/C=C2\CN(S(=O)(=O)CCN(C)C)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H24N4O3S/c1-27-24-10-8-20(9-11-24)15-23-18-29(33(31,32)13-12-28(2)3)17-22(25(23)30)14-19-4-6-21(16-26)7-5-19/h4-11,14-15H,12-13,17-18H2,2-3H3/b22-14+,23-15+
InChIKeyJCWPVUWZSGMFSI-HOFJZWJUSA-N
MW460.56 g/mol
LogP3.35
Rot. Bonds6

About 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 155655153) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID155655153
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(/C=C2\CN(S(=O)(=O)CCN(C)C)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C25H24N4O3S/c1-27-24-10-8-20(9-11-24)15-23-18-29(33(31,32)13-12-28(2)3)17-22(25(23)30)14-19-4-6-21(16-26)7-5-19/h4-11,14-15H,12-13,17-18H2,2-3H3/b22-14+,23-15+
InChIKeyJCWPVUWZSGMFSI-HOFJZWJUSA-N
XLogP3.35
TPSA85.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 171323433
4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 153340430
2-chloroethanesulfonyl chloride;4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;deuterioethane;N,N-diethylethanamine;4-[(E)-[(5E)-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile;methane
CID 159142485
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 139062763
4-cyano-N-[(4-isocyanophenyl)methyl]-N-methylbenzenesulfonamide
CID 21029598
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
CID 75533680
N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
CID 139477313
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[(E)-[(3E)-3-[(4-isocyanophenyl)methylidene]-2-oxo-7-prop-2-enoyl-7-azaspiro[3.4]octan-1-ylidene]methyl]benzonitrile
CID 157419459

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 155655153) is 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is [C-]#[N+]c1ccc(/C=C2\CN(S(=O)(=O)CCN(C)C)C/C(=C\c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is JCWPVUWZSGMFSI-HOFJZWJUSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-27-24-10-8-20(9-11-24)15-23-18-29(33(31,32)13-12-28(2)3)17-22(25(23)30)14-19-4-6-21(16-26)7-5-19/h4-11,14-15H,12-13,17-18H2,2-3H3/b22-14+,23-15+.
What are the key properties of 4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 460.56 g/mol, XLogP of 3.35, 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-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 155655153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).