4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile

C22H28N2O3SSi — CID 140751886

IUPAC4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(C3CCOCC3)cc2)c1C#N
InChIInChI=1S/C22H28N2O3SSi/c1-29(2,3)15-14-28(25,26)22-21(16-23)20(8-11-24-22)19-6-4-17(5-7-19)18-9-12-27-13-10-18/h4-8,11,18H,9-10,12-15H2,1-3H3
InChIKeyKNENHFPGVSTLCU-UHFFFAOYSA-N
MW428.63 g/mol
LogP4.63
Rot. Bonds6

About 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile

4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile (PubChem CID 140751886) has the molecular formula C22H28N2O3SSi and a molecular weight of 428.63 g/mol. Its IUPAC name is 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
PubChem CID140751886
Molecular FormulaC22H28N2O3SSi
Molecular Weight428.63 g/mol
Exact Mass428.16
IUPAC Name4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
SMILESC[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(C3CCOCC3)cc2)c1C#N
InChIInChI=1S/C22H28N2O3SSi/c1-29(2,3)15-14-28(25,26)22-21(16-23)20(8-11-24-22)19-6-4-17(5-7-19)18-9-12-27-13-10-18/h4-8,11,18H,9-10,12-15H2,1-3H3
InChIKeyKNENHFPGVSTLCU-UHFFFAOYSA-N
XLogP4.63
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.63
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[(4-Propan-2-ylphenyl)methylsulfanyl]pyridin-3-yl]sulfonylmorpholine
CID 7570114
2-[1-(2,5-Dimethylphenyl)-2-methoxy-ethyl]sulfonylpyridine
CID 501249
tert-butyl-[(E)-5-[dimethyl(phenyl)silyl]-8-phenyl-6-pyridin-2-ylsulfonyloct-4-enoxy]-dimethylsilane
CID 122374248
Tert-butyl-dimethyl-(8-phenyl-6-pyridin-2-ylsulfonyloct-4-ynoxy)silane
CID 135072157
4-[2-(6-Methylsulfonyl-3-pyridinyl)cyclopenten-1-yl]benzonitrile
CID 22917630
4-(4-Methylphenyl)-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile
CID 125491505
trimethyl-[2-[[4-[4-(oxan-4-yl)phenyl]-3-(2H-tetrazol-5-yl)-2-pyridinyl]sulfonyl]ethyl]silane
CID 140751872
4-[4-(Hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfanyl)pyridine-3-carbonitrile
CID 140751878
4-[4-(Hydroxymethyl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
CID 140751880
3-[4-(Hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile
CID 140751898
4-(4-Methylphenyl)-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile
CID 140751917
4-[1-(4-Methylphenyl)sulfonyl-2-(oxan-4-yl)ethyl]pyridine
CID 142980691

Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The IUPAC name of 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile (CID 140751886) is 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile is C[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(C3CCOCC3)cc2)c1C#N.
What is the InChIKey of 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
The InChIKey is KNENHFPGVSTLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3SSi/c1-29(2,3)15-14-28(25,26)22-21(16-23)20(8-11-24-22)19-6-4-17(5-7-19)18-9-12-27-13-10-18/h4-8,11,18H,9-10,12-15H2,1-3H3.
What are the key properties of 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile?
4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile has a molecular weight of 428.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxan-4-yl)phenyl]-2-(2-trimethylsilylethylsulfonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 140751886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).