3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid

C9H10F3N3O4S — CID 83067880

IUPAC3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)2-1-5-20(18,19)15-7-6(8(16)17)13-3-4-14-7/h3-4H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyRZPUVTJFZSRLIX-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.26
Rot. Bonds6

About 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid

3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid (PubChem CID 83067880) has the molecular formula C9H10F3N3O4S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid
PubChem CID83067880
Molecular FormulaC9H10F3N3O4S
Molecular Weight313.26 g/mol
Exact Mass313.03
IUPAC Name3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)2-1-5-20(18,19)15-7-6(8(16)17)13-3-4-14-7/h3-4H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyRZPUVTJFZSRLIX-UHFFFAOYSA-N
XLogP1.26
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid (CID 83067880) is 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid?
The InChIKey is RZPUVTJFZSRLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4S/c10-9(11,12)2-1-5-20(18,19)15-7-6(8(16)17)13-3-4-14-7/h3-4H,1-2,5H2,(H,14,15)(H,16,17).
What are the key properties of 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid?
3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid has a molecular weight of 313.26 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylsulfonylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 83067880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).