3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid

C8H9N3O4S — CID 79672489

IUPAC3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid
SMILESC=CCS(=O)(=O)Nc1nccnc1C(=O)O
InChIInChI=1S/C8H9N3O4S/c1-2-5-16(14,15)11-7-6(8(12)13)9-3-4-10-7/h2-4H,1,5H2,(H,10,11)(H,12,13)
InChIKeyXCTAFMISBJTIBM-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.10
Rot. Bonds5

About 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid

3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid (PubChem CID 79672489) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid
PubChem CID79672489
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid
SMILESC=CCS(=O)(=O)Nc1nccnc1C(=O)O
InChIInChI=1S/C8H9N3O4S/c1-2-5-16(14,15)11-7-6(8(12)13)9-3-4-10-7/h2-4H,1,5H2,(H,10,11)(H,12,13)
InChIKeyXCTAFMISBJTIBM-UHFFFAOYSA-N
XLogP0.10
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid (CID 79672489) is 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid is C=CCS(=O)(=O)Nc1nccnc1C(=O)O.
What is the InChIKey of 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid?
The InChIKey is XCTAFMISBJTIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c1-2-5-16(14,15)11-7-6(8(12)13)9-3-4-10-7/h2-4H,1,5H2,(H,10,11)(H,12,13).
What are the key properties of 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid?
3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid has a molecular weight of 243.24 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylsulfonylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 79672489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).