3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile

C14H19N5O2S — CID 137352872

IUPAC3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C14H19N5O2S/c15-12-17-6-4-13(11-17)22(20,21)19-9-7-18(8-10-19)14-3-1-2-5-16-14/h1-3,5,13H,4,6-11H2
InChIKeyTWONXSWEDQMNGI-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.09
Rot. Bonds3

About 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile

3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile (PubChem CID 137352872) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
PubChem CID137352872
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CCN(c3ccccn3)CC2)C1
InChIInChI=1S/C14H19N5O2S/c15-12-17-6-4-13(11-17)22(20,21)19-9-7-18(8-10-19)14-3-1-2-5-16-14/h1-3,5,13H,4,6-11H2
InChIKeyTWONXSWEDQMNGI-UHFFFAOYSA-N
XLogP0.09
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile (CID 137352872) is 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile is N#CN1CCC(S(=O)(=O)N2CCN(c3ccccn3)CC2)C1.
What is the InChIKey of 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
The InChIKey is TWONXSWEDQMNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c15-12-17-6-4-13(11-17)22(20,21)19-9-7-18(8-10-19)14-3-1-2-5-16-14/h1-3,5,13H,4,6-11H2.
What are the key properties of 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile?
3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile has a molecular weight of 321.41 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 137352872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).