3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid

C13H11FN2O4S — CID 105381849

IUPAC3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nccc(C(=O)O)c2F)cc1
InChIInChI=1S/C13H11FN2O4S/c1-21(19,20)9-4-2-8(3-5-9)16-12-11(14)10(13(17)18)6-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyZJMLFCJPGWJRKA-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.07
Rot. Bonds4

About 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid

3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid (PubChem CID 105381849) has the molecular formula C13H11FN2O4S and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid
PubChem CID105381849
Molecular FormulaC13H11FN2O4S
Molecular Weight310.31 g/mol
Exact Mass310.04
IUPAC Name3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2nccc(C(=O)O)c2F)cc1
InChIInChI=1S/C13H11FN2O4S/c1-21(19,20)9-4-2-8(3-5-9)16-12-11(14)10(13(17)18)6-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyZJMLFCJPGWJRKA-UHFFFAOYSA-N
XLogP2.07
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid (CID 105381849) is 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid is CS(=O)(=O)c1ccc(Nc2nccc(C(=O)O)c2F)cc1.
What is the InChIKey of 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid?
The InChIKey is ZJMLFCJPGWJRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O4S/c1-21(19,20)9-4-2-8(3-5-9)16-12-11(14)10(13(17)18)6-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid?
3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-methylsulfonylanilino)pyridine-4-carboxylic acid is sourced from PubChem (CID 105381849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).