2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile

C13H11N3O2S — CID 14709103

IUPAC2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1ncc(-c2ccncc2)cc1C#N
InChIInChI=1S/C13H11N3O2S/c1-2-19(17,18)13-11(8-14)7-12(9-16-13)10-3-5-15-6-4-10/h3-7,9H,2H2,1H3
InChIKeyJMBBSKAHYODDEV-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.81
Rot. Bonds3

About 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile

2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile (PubChem CID 14709103) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile
PubChem CID14709103
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile
SMILESCCS(=O)(=O)c1ncc(-c2ccncc2)cc1C#N
InChIInChI=1S/C13H11N3O2S/c1-2-19(17,18)13-11(8-14)7-12(9-16-13)10-3-5-15-6-4-10/h3-7,9H,2H2,1H3
InChIKeyJMBBSKAHYODDEV-UHFFFAOYSA-N
XLogP1.81
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile (CID 14709103) is 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile is CCS(=O)(=O)c1ncc(-c2ccncc2)cc1C#N.
What is the InChIKey of 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile?
The InChIKey is JMBBSKAHYODDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-2-19(17,18)13-11(8-14)7-12(9-16-13)10-3-5-15-6-4-10/h3-7,9H,2H2,1H3.
What are the key properties of 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile?
2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-5-pyridin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 14709103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).