3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile

C9H16N2O2S — CID 116855372

IUPAC3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile
SMILESCN1CCCC(S(=O)(=O)CCC#N)C1
InChIInChI=1S/C9H16N2O2S/c1-11-6-2-4-9(8-11)14(12,13)7-3-5-10/h9H,2-4,6-8H2,1H3
InChIKeyKCBHIFBANKZHCW-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.41
Rot. Bonds3

About 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile

3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile (PubChem CID 116855372) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile.

Molecular Properties

Compound Name3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile
PubChem CID116855372
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile
SMILESCN1CCCC(S(=O)(=O)CCC#N)C1
InChIInChI=1S/C9H16N2O2S/c1-11-6-2-4-9(8-11)14(12,13)7-3-5-10/h9H,2-4,6-8H2,1H3
InChIKeyKCBHIFBANKZHCW-UHFFFAOYSA-N
XLogP0.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentylsulfonylpropanenitrile
CID 64690215
2,2-dimethyl-3-(1-methylpiperidin-3-yl)sulfonylpropan-1-amine
CID 116853188
3-(3-methylsulfonylpiperidin-1-yl)propanenitrile
CID 130617291
4-[(1-methylpiperidin-3-yl)amino]butanenitrile
CID 115231510
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
CID 113249300
N-(1-methylpiperidin-3-yl)propane-1-sulfonamide
CID 61384296
2-[methyl-(1-methylpiperidin-3-yl)amino]acetonitrile
CID 62548009
4-(4-methylsulfonylpiperidin-1-yl)butanenitrile
CID 142708497
3-cyano-N-[2-methyl-2-(1-methylpiperidin-3-yl)propyl]propanamide
CID 115174091
methyl (1-methylpiperidin-3-yl)methanesulfonate
CID 175223717
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 66804167
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
CID 55218571

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile?
The IUPAC name of 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile (CID 116855372) is 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile.
What is the SMILES notation for 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile?
The canonical SMILES for 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile is CN1CCCC(S(=O)(=O)CCC#N)C1.
What is the InChIKey of 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile?
The InChIKey is KCBHIFBANKZHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-11-6-2-4-9(8-11)14(12,13)7-3-5-10/h9H,2-4,6-8H2,1H3.
What are the key properties of 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile?
3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile is sourced from PubChem (CID 116855372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).