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

C28H29N7O3S — CID 139476670

IUPAC4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCN(CCCN=[N+]=[N-])CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C28H29N7O3S/c1-34(13-2-12-32-33-31)14-3-15-39(37,38)35-20-26(16-22-4-8-24(18-29)9-5-22)28(36)27(21-35)17-23-6-10-25(19-30)11-7-23/h4-11,16-17H,2-3,12-15,20-21H2,1H3/b26-16+,27-17+
InChIKeyUEUPOZHHOSBQRA-CTVDDJEBSA-N
MW543.65 g/mol
LogP4.13
Rot. Bonds11

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

4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139476670) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID139476670
Molecular FormulaC28H29N7O3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC Name4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCN(CCCN=[N+]=[N-])CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C28H29N7O3S/c1-34(13-2-12-32-33-31)14-3-15-39(37,38)35-20-26(16-22-4-8-24(18-29)9-5-22)28(36)27(21-35)17-23-6-10-25(19-30)11-7-23/h4-11,16-17H,2-3,12-15,20-21H2,1H3/b26-16+,27-17+
InChIKeyUEUPOZHHOSBQRA-CTVDDJEBSA-N
XLogP4.13
TPSA154.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-{[5-(4-Cyanobenzylidene)-1-methyl-4-oxo-3-piperidinylidene]methyl}benzonitrile
CID 27112121
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371902
3,5-Bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371905
(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371941
(3Z,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139372004
(3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378352
(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 139477583
(3E,5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 159505904
4-[[5-[(4-Cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 174903122
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476607
N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide
CID 139476608

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139476670) is 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is CN(CCCN=[N+]=[N-])CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is UEUPOZHHOSBQRA-CTVDDJEBSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-34(13-2-12-32-33-31)14-3-15-39(37,38)35-20-26(16-22-4-8-24(18-29)9-5-22)28(36)27(21-35)17-23-6-10-25(19-30)11-7-23/h4-11,16-17H,2-3,12-15,20-21H2,1H3/b26-16+,27-17+.
What are the key properties of 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 543.65 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139476670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).