3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile

C16H22N2O2S — CID 103846901

IUPAC3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H22N2O2S/c1-13-5-3-6-14(2)18(13)9-10-21(19,20)16-8-4-7-15(11-16)12-17/h4,7-8,11,13-14H,3,5-6,9-10H2,1-2H3/t13-,14+
InChIKeyZBDMHSQROGBXND-OKILXGFUSA-N
MW306.43 g/mol
LogP2.59
Rot. Bonds4

About 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile

3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile (PubChem CID 103846901) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
PubChem CID103846901
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H22N2O2S/c1-13-5-3-6-14(2)18(13)9-10-21(19,20)16-8-4-7-15(11-16)12-17/h4,7-8,11,13-14H,3,5-6,9-10H2,1-2H3/t13-,14+
InChIKeyZBDMHSQROGBXND-OKILXGFUSA-N
XLogP2.59
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103722469
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
CID 114502321
3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780874
[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine
CID 104967051
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 102676606
3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 109394834
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-cyano-N-cyclopentyl-N-methylbenzenesulfonamide
CID 18121874
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
3-[2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethylamino]ethylsulfonyl]benzonitrile
CID 167867922
3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
CID 114761062

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile (CID 103846901) is 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile is C[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
The InChIKey is ZBDMHSQROGBXND-OKILXGFUSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13-5-3-6-14(2)18(13)9-10-21(19,20)16-8-4-7-15(11-16)12-17/h4,7-8,11,13-14H,3,5-6,9-10H2,1-2H3/t13-,14+.
What are the key properties of 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile has a molecular weight of 306.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 103846901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).