2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C14H12N2O7S — CID 169404976

IUPAC2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1
InChIInChI=1S/C14H12N2O7S/c1-24(22,23)7-4-2-6(3-5-7)8-9(13(18)19)11(15)16-12(17)10(8)14(20)21/h2-5H,1H3,(H,18,19)(H,20,21)(H3,15,16,17)
InChIKeyUVYVBGSNJULHIC-UHFFFAOYSA-N
MW352.32 g/mol
LogP0.42
Rot. Bonds4

About 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169404976) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169404976
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1
InChIInChI=1S/C14H12N2O7S/c1-24(22,23)7-4-2-6(3-5-7)8-9(13(18)19)11(15)16-12(17)10(8)14(20)21/h2-5H,1H3,(H,18,19)(H,20,21)(H3,15,16,17)
InChIKeyUVYVBGSNJULHIC-UHFFFAOYSA-N
XLogP0.42
TPSA167.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169404976) is 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CS(=O)(=O)c1ccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1.
What is the InChIKey of 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is UVYVBGSNJULHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-24(22,23)7-4-2-6(3-5-7)8-9(13(18)19)11(15)16-12(17)10(8)14(20)21/h2-5H,1H3,(H,18,19)(H,20,21)(H3,15,16,17).
What are the key properties of 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 352.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylsulfonylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169404976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).