2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile

C15H20N2O2S — CID 43430409

IUPAC2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCCC1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1
InChIInChI=1S/C15H20N2O2S/c1-2-13-6-5-9-17(11-13)20(18,19)12-15-8-4-3-7-14(15)10-16/h3-4,7-8,13H,2,5-6,9,11-12H2,1H3
InChIKeyWXOZMSVIGGNCJF-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.51
Rot. Bonds4

About 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile

2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile (PubChem CID 43430409) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
PubChem CID43430409
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
SMILESCCC1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1
InChIInChI=1S/C15H20N2O2S/c1-2-13-6-5-9-17(11-13)20(18,19)12-15-8-4-3-7-14(15)10-16/h3-4,7-8,13H,2,5-6,9,11-12H2,1H3
InChIKeyWXOZMSVIGGNCJF-UHFFFAOYSA-N
XLogP2.51
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
1-[(2-cyanophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 43079033
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033
3-(ethoxymethyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine
CID 110602803
2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
CID 107404576
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile (CID 43430409) is 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile is CCC1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1.
What is the InChIKey of 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
The InChIKey is WXOZMSVIGGNCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-13-6-5-9-17(11-13)20(18,19)12-15-8-4-3-7-14(15)10-16/h3-4,7-8,13H,2,5-6,9,11-12H2,1H3.
What are the key properties of 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile?
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile has a molecular weight of 292.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 43430409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).