4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid

C12H9FN2O4S2 — CID 79561859

IUPAC4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Sc2ccnc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C12H9FN2O4S2/c13-9-6-8(21(14,18)19)1-2-11(9)20-7-3-4-15-10(5-7)12(16)17/h1-6H,(H,16,17)(H2,14,18,19)
InChIKeyUKXYWRYGVLLYJP-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.72
Rot. Bonds4

About 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid

4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79561859) has the molecular formula C12H9FN2O4S2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid
PubChem CID79561859
Molecular FormulaC12H9FN2O4S2
Molecular Weight328.35 g/mol
Exact Mass328.00
IUPAC Name4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Sc2ccnc(C(=O)O)c2)c(F)c1
InChIInChI=1S/C12H9FN2O4S2/c13-9-6-8(21(14,18)19)1-2-11(9)20-7-3-4-15-10(5-7)12(16)17/h1-6H,(H,16,17)(H2,14,18,19)
InChIKeyUKXYWRYGVLLYJP-UHFFFAOYSA-N
XLogP1.72
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid (CID 79561859) is 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid is NS(=O)(=O)c1ccc(Sc2ccnc(C(=O)O)c2)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is UKXYWRYGVLLYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4S2/c13-9-6-8(21(14,18)19)1-2-11(9)20-7-3-4-15-10(5-7)12(16)17/h1-6H,(H,16,17)(H2,14,18,19).
What are the key properties of 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid?
4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-sulfamoylphenyl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79561859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).