3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile

C13H11N3O2S — CID 14646136

IUPAC3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile
SMILESCc1nc(C#N)c(S(=O)(=O)c2ccccc2)nc1C
InChIInChI=1S/C13H11N3O2S/c1-9-10(2)16-13(12(8-14)15-9)19(17,18)11-6-4-3-5-7-11/h3-7H,1-2H3
InChIKeyWXMBFXWRTOPTDH-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.80
Rot. Bonds2

About 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile

3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile (PubChem CID 14646136) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile
PubChem CID14646136
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile
SMILESCc1nc(C#N)c(S(=O)(=O)c2ccccc2)nc1C
InChIInChI=1S/C13H11N3O2S/c1-9-10(2)16-13(12(8-14)15-9)19(17,18)11-6-4-3-5-7-11/h3-7H,1-2H3
InChIKeyWXMBFXWRTOPTDH-UHFFFAOYSA-N
XLogP1.80
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-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 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile?
The IUPAC name of 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile (CID 14646136) is 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile?
The canonical SMILES for 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile is Cc1nc(C#N)c(S(=O)(=O)c2ccccc2)nc1C.
What is the InChIKey of 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile?
The InChIKey is WXMBFXWRTOPTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9-10(2)16-13(12(8-14)15-9)19(17,18)11-6-4-3-5-7-11/h3-7H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile?
3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5,6-dimethylpyrazine-2-carbonitrile is sourced from PubChem (CID 14646136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).