2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile

C11H20N2O2S — CID 114593299

IUPAC2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile
SMILESCC1CC(C)C(C)N(S(=O)(=O)C(C)C#N)C1
InChIInChI=1S/C11H20N2O2S/c1-8-5-9(2)11(4)13(7-8)16(14,15)10(3)6-12/h8-11H,5,7H2,1-4H3
InChIKeyZYOOLSBXOVCZNM-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.59
Rot. Bonds2

About 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile

2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile (PubChem CID 114593299) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile.

Molecular Properties

Compound Name2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile
PubChem CID114593299
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile
SMILESCC1CC(C)C(C)N(S(=O)(=O)C(C)C#N)C1
InChIInChI=1S/C11H20N2O2S/c1-8-5-9(2)11(4)13(7-8)16(14,15)10(3)6-12/h8-11H,5,7H2,1-4H3
InChIKeyZYOOLSBXOVCZNM-UHFFFAOYSA-N
XLogP1.59
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile?
The IUPAC name of 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile (CID 114593299) is 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile.
What is the SMILES notation for 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile?
The canonical SMILES for 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile is CC1CC(C)C(C)N(S(=O)(=O)C(C)C#N)C1.
What is the InChIKey of 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile?
The InChIKey is ZYOOLSBXOVCZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-8-5-9(2)11(4)13(7-8)16(14,15)10(3)6-12/h8-11H,5,7H2,1-4H3.
What are the key properties of 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile?
2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile has a molecular weight of 244.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5-trimethylpiperidin-1-yl)sulfonylpropanenitrile is sourced from PubChem (CID 114593299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).