4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile

C13H24N4O2S — CID 150651451

IUPAC4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile
SMILESCCCS(=O)(=O)N1CCC(C#N)(N2CCNCC2)CC1
InChIInChI=1S/C13H24N4O2S/c1-2-11-20(18,19)17-7-3-13(12-14,4-8-17)16-9-5-15-6-10-16/h15H,2-11H2,1H3
InChIKeyJBYOCQNUUAOBOH-UHFFFAOYSA-N
MW300.43 g/mol
LogP-0.01
Rot. Bonds4

About 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile

4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile (PubChem CID 150651451) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile
PubChem CID150651451
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile
SMILESCCCS(=O)(=O)N1CCC(C#N)(N2CCNCC2)CC1
InChIInChI=1S/C13H24N4O2S/c1-2-11-20(18,19)17-7-3-13(12-14,4-8-17)16-9-5-15-6-10-16/h15H,2-11H2,1H3
InChIKeyJBYOCQNUUAOBOH-UHFFFAOYSA-N
XLogP-0.01
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile?
The IUPAC name of 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile (CID 150651451) is 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile is CCCS(=O)(=O)N1CCC(C#N)(N2CCNCC2)CC1.
What is the InChIKey of 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile?
The InChIKey is JBYOCQNUUAOBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-2-11-20(18,19)17-7-3-13(12-14,4-8-17)16-9-5-15-6-10-16/h15H,2-11H2,1H3.
What are the key properties of 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile?
4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile has a molecular weight of 300.43 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-1-propylsulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 150651451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).