4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile

C14H18N2O2S — CID 26008280

IUPAC4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2O2S/c1-12-3-2-8-16(10-12)19(17,18)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8,10-11H2,1H3/t12-/m0/s1
InChIKeyYZPQMEZXPLKMLP-LBPRGKRZSA-N
MW278.38 g/mol
LogP2.12
Rot. Bonds3

About 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile

4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 26008280) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID26008280
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2O2S/c1-12-3-2-8-16(10-12)19(17,18)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8,10-11H2,1H3/t12-/m0/s1
InChIKeyYZPQMEZXPLKMLP-LBPRGKRZSA-N
XLogP2.12
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111
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
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
CID 97166989
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
[4-[(4-methylazepan-1-yl)sulfonylmethyl]phenyl]methanamine
CID 63623208
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63161345
2-[(3-methylpiperidin-1-yl)sulfonylmethyl]aniline
CID 62021640
(4-cyanophenyl)methyl 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504086
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile (CID 26008280) is 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile is C[C@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is YZPQMEZXPLKMLP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-12-3-2-8-16(10-12)19(17,18)11-14-6-4-13(9-15)5-7-14/h4-7,12H,2-3,8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile?
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 278.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 26008280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).