3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile

C9H17N3O2S — CID 43628931

IUPAC3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile
SMILESCS(=O)(=O)N1CCC(NCCC#N)CC1
InChIInChI=1S/C9H17N3O2S/c1-15(13,14)12-7-3-9(4-8-12)11-6-2-5-10/h9,11H,2-4,6-8H2,1H3
InChIKeyCFDXISFTPQGJGH-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.09
Rot. Bonds4

About 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile

3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile (PubChem CID 43628931) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile
PubChem CID43628931
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile
SMILESCS(=O)(=O)N1CCC(NCCC#N)CC1
InChIInChI=1S/C9H17N3O2S/c1-15(13,14)12-7-3-9(4-8-12)11-6-2-5-10/h9,11H,2-4,6-8H2,1H3
InChIKeyCFDXISFTPQGJGH-UHFFFAOYSA-N
XLogP-0.09
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
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 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile (CID 43628931) is 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile is CS(=O)(=O)N1CCC(NCCC#N)CC1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile?
The InChIKey is CFDXISFTPQGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-15(13,14)12-7-3-9(4-8-12)11-6-2-5-10/h9,11H,2-4,6-8H2,1H3.
What are the key properties of 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile?
3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile has a molecular weight of 231.32 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-4-yl)amino]propanenitrile is sourced from PubChem (CID 43628931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).