4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile

C10H19N3O2S — CID 43628952

IUPAC4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile
SMILESCS(=O)(=O)N1CCC(NCCCC#N)CC1
InChIInChI=1S/C10H19N3O2S/c1-16(14,15)13-8-4-10(5-9-13)12-7-3-2-6-11/h10,12H,2-5,7-9H2,1H3
InChIKeyHXIPCNHVRIENCQ-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.30
Rot. Bonds5

About 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile

4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile (PubChem CID 43628952) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile
PubChem CID43628952
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile
SMILESCS(=O)(=O)N1CCC(NCCCC#N)CC1
InChIInChI=1S/C10H19N3O2S/c1-16(14,15)13-8-4-10(5-9-13)12-7-3-2-6-11/h10,12H,2-5,7-9H2,1H3
InChIKeyHXIPCNHVRIENCQ-UHFFFAOYSA-N
XLogP0.30
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.30
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 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile (CID 43628952) is 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile is CS(=O)(=O)N1CCC(NCCCC#N)CC1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
The InChIKey is HXIPCNHVRIENCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-16(14,15)13-8-4-10(5-9-13)12-7-3-2-6-11/h10,12H,2-5,7-9H2,1H3.
What are the key properties of 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile?
4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile has a molecular weight of 245.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanenitrile is sourced from PubChem (CID 43628952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).