4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile

C16H22N2O2S — CID 103722469

IUPAC4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2S/c1-13-4-3-5-14(2)18(13)10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14H,3-5,10-11H2,1-2H3/t13-,14+
InChIKeyBRMANTPKPQSJSR-OKILXGFUSA-N
MW306.43 g/mol
LogP2.59
Rot. Bonds4

About 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile

4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile (PubChem CID 103722469) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
PubChem CID103722469
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
SMILESC[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2S/c1-13-4-3-5-14(2)18(13)10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14H,3-5,10-11H2,1-2H3/t13-,14+
InChIKeyBRMANTPKPQSJSR-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

3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]phenyl]methanamine
CID 104967051
4-[2-[(2S)-2-methylpiperazin-1-yl]ethylsulfonyl]benzonitrile
CID 82755904
4-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethylsulfonyl]benzonitrile
CID 71864322
4-[2-(2-ethylpyrrolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79507311
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780954
4-[2-[3-(methoxymethyl)piperidin-1-yl]ethylsulfonyl]benzonitrile
CID 71980754
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
4-cyano-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 42998815
4-[2-(2-methylimidazol-1-yl)ethylsulfonyl]benzonitrile
CID 79506485
4-[2-(2,5-dioxoimidazolidin-1-yl)ethylsulfonyl]benzonitrile
CID 79593743

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile (CID 103722469) is 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile is C[C@@H]1CCC[C@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
The InChIKey is BRMANTPKPQSJSR-OKILXGFUSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-13-4-3-5-14(2)18(13)10-11-21(19,20)16-8-6-15(12-17)7-9-16/h6-9,13-14H,3-5,10-11H2,1-2H3/t13-,14+.
What are the key properties of 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile?
4-[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 4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 103722469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).