4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C23H27N3O3S — CID 139476618

IUPAC4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESC=CC(=C)/C=C1\CN(S(=O)(=O)CCCN(C)C)C/C(=C\c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C23H27N3O3S/c1-5-18(2)13-21-16-26(30(28,29)12-6-11-25(3)4)17-22(23(21)27)14-19-7-9-20(15-24)10-8-19/h5,7-10,13-14H,1-2,6,11-12,16-17H2,3-4H3/b21-13+,22-14+
InChIKeyPJYLVOFVCWEIMJ-JFMUQQRKSA-N
MW425.55 g/mol
LogP2.78
Rot. Bonds8

About 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139476618) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID139476618
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESC=CC(=C)/C=C1\CN(S(=O)(=O)CCCN(C)C)C/C(=C\c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C23H27N3O3S/c1-5-18(2)13-21-16-26(30(28,29)12-6-11-25(3)4)17-22(23(21)27)14-19-7-9-20(15-24)10-8-19/h5,7-10,13-14H,1-2,6,11-12,16-17H2,3-4H3/b21-13+,22-14+
InChIKeyPJYLVOFVCWEIMJ-JFMUQQRKSA-N
XLogP2.78
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.78
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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
4-[[5-[(4-Cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 174903122
4-[(3-Methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 17479009
[1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 86768872
4-[(E)-(1-methyl-4-oxopiperidin-3-ylidene)methyl]benzonitrile
CID 102232479
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476607

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139476618) is 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile is C=CC(=C)/C=C1\CN(S(=O)(=O)CCCN(C)C)C/C(=C\c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is PJYLVOFVCWEIMJ-JFMUQQRKSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-18(2)13-21-16-26(30(28,29)12-6-11-25(3)4)17-22(23(21)27)14-19-7-9-20(15-24)10-8-19/h5,7-10,13-14H,1-2,6,11-12,16-17H2,3-4H3/b21-13+,22-14+.
What are the key properties of 4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 425.55 g/mol, XLogP of 2.78, 8 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-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139476618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).