3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid

C12H11N3O4S — CID 51000409

IUPAC3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C12H11N3O4S/c1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17/h2-6H,1H3,(H2,13,14)(H,16,17)
InChIKeyARWHXWAXGYWCLW-UHFFFAOYSA-N
MW293.30 g/mol
LogP0.83
Rot. Bonds3

About 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid

3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid (PubChem CID 51000409) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid
PubChem CID51000409
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C12H11N3O4S/c1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17/h2-6H,1H3,(H2,13,14)(H,16,17)
InChIKeyARWHXWAXGYWCLW-UHFFFAOYSA-N
XLogP0.83
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid (CID 51000409) is 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid is CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid?
The InChIKey is ARWHXWAXGYWCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-20(18,19)8-4-2-7(3-5-8)9-6-14-11(13)10(15-9)12(16)17/h2-6H,1H3,(H2,13,14)(H,16,17).
What are the key properties of 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid?
3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 51000409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).