3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid

C9H9N3O4S — CID 104740574

IUPAC3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid
SMILESCC(C#N)S(=O)(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C9H9N3O4S/c1-6(5-10)17(15,16)12-7-3-2-4-11-8(7)9(13)14/h2-4,6,12H,1H3,(H,13,14)
InChIKeyVWGDEEKIGLWERH-UHFFFAOYSA-N
MW255.25 g/mol
LogP0.43
Rot. Bonds4

About 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid

3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid (PubChem CID 104740574) has the molecular formula C9H9N3O4S and a molecular weight of 255.25 g/mol. Its IUPAC name is 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid
PubChem CID104740574
Molecular FormulaC9H9N3O4S
Molecular Weight255.25 g/mol
Exact Mass255.03
IUPAC Name3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid
SMILESCC(C#N)S(=O)(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C9H9N3O4S/c1-6(5-10)17(15,16)12-7-3-2-4-11-8(7)9(13)14/h2-4,6,12H,1H3,(H,13,14)
InChIKeyVWGDEEKIGLWERH-UHFFFAOYSA-N
XLogP0.43
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(ethylsulfonylamino)pyridine-2-carboxylic acid
CID 104740614
3-(3-methylbutylsulfonylamino)pyridine-2-carboxylic acid
CID 113447522
2-(1-cyanoethylsulfonylamino)-N-methylbenzamide
CID 75438949
3-[(4-methylphenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 115778031
3-(methylamino)pyridine-2-carboxylic acid
CID 19779285
3-(propylsulfamoylamino)pyridine-2-carboxylic acid
CID 114807104
3-(2,3-dimethylbutanoylamino)pyridine-2-carboxylic acid
CID 104740180
3-(2-phenylethylsulfonylamino)pyridine-2-carboxylic acid
CID 104740639
3-[(5-chloro-2-methylphenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 115777996
3-[(5-chlorothiophen-2-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 113341680
2-cyano-3-methyl-N-(2-methyl-3-pyridinyl)butanamide
CID 79043382
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 113447906

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid?
The IUPAC name of 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid (CID 104740574) is 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid is CC(C#N)S(=O)(=O)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid?
The InChIKey is VWGDEEKIGLWERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S/c1-6(5-10)17(15,16)12-7-3-2-4-11-8(7)9(13)14/h2-4,6,12H,1H3,(H,13,14).
What are the key properties of 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid?
3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid has a molecular weight of 255.25 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethylsulfonylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 104740574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).