4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile

C14H16N2O3S — CID 114500111

IUPAC4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CN(S(=O)(=O)Cc2ccc(C#N)cc2)CCC1=O
InChIInChI=1S/C14H16N2O3S/c1-11-9-16(7-6-14(11)17)20(18,19)10-13-4-2-12(8-15)3-5-13/h2-5,11H,6-7,9-10H2,1H3
InChIKeyXXEPZDKPEUEUPV-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.30
Rot. Bonds3

About 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile

4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 114500111) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID114500111
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCC1CN(S(=O)(=O)Cc2ccc(C#N)cc2)CCC1=O
InChIInChI=1S/C14H16N2O3S/c1-11-9-16(7-6-14(11)17)20(18,19)10-13-4-2-12(8-15)3-5-13/h2-5,11H,6-7,9-10H2,1H3
InChIKeyXXEPZDKPEUEUPV-UHFFFAOYSA-N
XLogP1.30
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 63263871
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63161345
3-methyl-1-propylsulfonylpiperidin-4-one
CID 114500092
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488
tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
CID 97166989
4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 167753688
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 114500111) is 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile is CC1CN(S(=O)(=O)Cc2ccc(C#N)cc2)CCC1=O.
What is the InChIKey of 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is XXEPZDKPEUEUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-11-9-16(7-6-14(11)17)20(18,19)10-13-4-2-12(8-15)3-5-13/h2-5,11H,6-7,9-10H2,1H3.
What are the key properties of 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile?
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 292.36 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 114500111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).