4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile

C12H20N2O3S — CID 82183138

IUPAC4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile
SMILESCC1CCN(C(=O)CS(=O)(=O)CCCC#N)CC1
InChIInChI=1S/C12H20N2O3S/c1-11-4-7-14(8-5-11)12(15)10-18(16,17)9-3-2-6-13/h11H,2-5,7-10H2,1H3
InChIKeyVPSBQBTYYBSXKO-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.96
Rot. Bonds5

About 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile

4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile (PubChem CID 82183138) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile
PubChem CID82183138
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile
SMILESCC1CCN(C(=O)CS(=O)(=O)CCCC#N)CC1
InChIInChI=1S/C12H20N2O3S/c1-11-4-7-14(8-5-11)12(15)10-18(16,17)9-3-2-6-13/h11H,2-5,7-10H2,1H3
InChIKeyVPSBQBTYYBSXKO-UHFFFAOYSA-N
XLogP0.96
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile?
The IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile (CID 82183138) is 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile?
The canonical SMILES for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile is CC1CCN(C(=O)CS(=O)(=O)CCCC#N)CC1.
What is the InChIKey of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile?
The InChIKey is VPSBQBTYYBSXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-11-4-7-14(8-5-11)12(15)10-18(16,17)9-3-2-6-13/h11H,2-5,7-10H2,1H3.
What are the key properties of 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile?
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile has a molecular weight of 272.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile is sourced from PubChem (CID 82183138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).