2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile

C12H22N2O2S — CID 142708502

IUPAC2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile
SMILESCCC(C#N)CCN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-3-11(10-13)4-7-14-8-5-12(6-9-14)17(2,15)16/h11-12H,3-9H2,1-2H3
InChIKeyVWFIHARPHRLEKJ-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.44
Rot. Bonds5

About 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile

2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile (PubChem CID 142708502) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile
PubChem CID142708502
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile
SMILESCCC(C#N)CCN1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-3-11(10-13)4-7-14-8-5-12(6-9-14)17(2,15)16/h11-12H,3-9H2,1-2H3
InChIKeyVWFIHARPHRLEKJ-UHFFFAOYSA-N
XLogP1.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Isobutylsulfonyl)piperidine-4-carbonitrile
CID 62733881
3-(3-Fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
CID 178125333
4-Methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile
CID 83058632
5-(1-Piperidyl)pentyl isopentyl sulfone
CID 18965255
3-(1-Piperidyl)propyl isopentyl sulfone
CID 18965292
1,1,3-Trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium
CID 20632595
4-Methyl-1-(2-methylsulfonylethyl)piperidine
CID 20752926
1-(Ethylsulfonyl)piperidine-4-carbonitrile
CID 39240504
1-(Propane-1-sulfonyl)piperidine-4-carbonitrile
CID 39243654
4-Ethyl-1-(2-methylsulfonylethyl)piperidine
CID 53930711
4-(Ethylsulfonylmethyl)-1-propan-2-ylpiperidine
CID 57709506
4-(Methylsulfonylmethyl)-1-propan-2-ylpiperidine
CID 58076203

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile?
The IUPAC name of 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile (CID 142708502) is 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile.
What is the SMILES notation for 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile?
The canonical SMILES for 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile is CCC(C#N)CCN1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile?
The InChIKey is VWFIHARPHRLEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-3-11(10-13)4-7-14-8-5-12(6-9-14)17(2,15)16/h11-12H,3-9H2,1-2H3.
What are the key properties of 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile?
2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile has a molecular weight of 258.39 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylsulfonylpiperidin-1-yl)butanenitrile is sourced from PubChem (CID 142708502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).