4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile

C16H22N2O2S — CID 63161345

IUPAC4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCCC1(C)CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-3-16(2)8-10-18(11-9-16)21(19,20)13-15-6-4-14(12-17)5-7-15/h4-7H,3,8-11,13H2,1-2H3
InChIKeyUDKKKWFMVXAUOT-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.90
Rot. Bonds4

About 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile

4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 63161345) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID63161345
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCCC1(C)CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-3-16(2)8-10-18(11-9-16)21(19,20)13-15-6-4-14(12-17)5-7-15/h4-7H,3,8-11,13H2,1-2H3
InChIKeyUDKKKWFMVXAUOT-UHFFFAOYSA-N
XLogP2.90
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115965238
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111
4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
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4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 63263871
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 120777230
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
CID 43265953
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488
1-[(4-fluorophenyl)methylsulfonyl]-N,4-dimethylpiperidin-4-amine
CID 115304816
N-(4-cyanophenyl)-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816005

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 63161345) is 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile is CCC1(C)CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is UDKKKWFMVXAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-16(2)8-10-18(11-9-16)21(19,20)13-15-6-4-14(12-17)5-7-15/h4-7H,3,8-11,13H2,1-2H3.
What are the key properties of 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 306.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 63161345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).