4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile

C15H20N2O2S — CID 106997230

IUPAC4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C(C)CCCC1C
InChIInChI=1S/C15H20N2O2S/c1-11-9-14(10-16)7-8-15(11)20(18,19)17-12(2)5-4-6-13(17)3/h7-9,12-13H,4-6H2,1-3H3
InChIKeyOHAXDWZIXXPUCK-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.82
Rot. Bonds2

About 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile

4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile (PubChem CID 106997230) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
PubChem CID106997230
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C(C)CCCC1C
InChIInChI=1S/C15H20N2O2S/c1-11-9-14(10-16)7-8-15(11)20(18,19)17-12(2)5-4-6-13(17)3/h7-9,12-13H,4-6H2,1-3H3
InChIKeyOHAXDWZIXXPUCK-UHFFFAOYSA-N
XLogP2.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998938
4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103829091
3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969685
4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103833725
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-methyl-3-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)sulfonyl]benzonitrile
CID 75400371
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylaniline
CID 43093346
3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119990836

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile (CID 106997230) is 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1C(C)CCCC1C.
What is the InChIKey of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
The InChIKey is OHAXDWZIXXPUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-9-14(10-16)7-8-15(11)20(18,19)17-12(2)5-4-6-13(17)3/h7-9,12-13H,4-6H2,1-3H3.
What are the key properties of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile?
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile has a molecular weight of 292.40 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 106997230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).