5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile

C11H21N3O2S — CID 54966366

IUPAC5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile
SMILESCS(=O)(=O)N1CCC(NCCCCC#N)CC1
InChIInChI=1S/C11H21N3O2S/c1-17(15,16)14-9-5-11(6-10-14)13-8-4-2-3-7-12/h11,13H,2-6,8-10H2,1H3
InChIKeyLNWKCSXZVBTDCT-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.69
Rot. Bonds6

About 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile

5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile (PubChem CID 54966366) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile.

Molecular Properties

Compound Name5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile
PubChem CID54966366
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile
SMILESCS(=O)(=O)N1CCC(NCCCCC#N)CC1
InChIInChI=1S/C11H21N3O2S/c1-17(15,16)14-9-5-11(6-10-14)13-8-4-2-3-7-12/h11,13H,2-6,8-10H2,1H3
InChIKeyLNWKCSXZVBTDCT-UHFFFAOYSA-N
XLogP0.69
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.69
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 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile?
The IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile (CID 54966366) is 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile.
What is the SMILES notation for 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile?
The canonical SMILES for 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile is CS(=O)(=O)N1CCC(NCCCCC#N)CC1.
What is the InChIKey of 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile?
The InChIKey is LNWKCSXZVBTDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-17(15,16)14-9-5-11(6-10-14)13-8-4-2-3-7-12/h11,13H,2-6,8-10H2,1H3.
What are the key properties of 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile?
5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile has a molecular weight of 259.37 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfonylpiperidin-4-yl)amino]pentanenitrile is sourced from PubChem (CID 54966366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).