2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid

C14H12N2O4S — CID 69245279

IUPAC2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid
SMILESCS(=O)(=O)N1c2ccc(cc2-c2cccnc2)C1C(=O)O
InChIInChI=1S/C14H12N2O4S/c1-21(19,20)16-12-5-4-9(13(16)14(17)18)7-11(12)10-3-2-6-15-8-10/h2-8,13H,1H3,(H,17,18)
InChIKeyQNIQKVNCTVGOOJ-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.65
Rot. Bonds3

About 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid

2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid (PubChem CID 69245279) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid
PubChem CID69245279
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid
SMILESCS(=O)(=O)N1c2ccc(cc2-c2cccnc2)C1C(=O)O
InChIInChI=1S/C14H12N2O4S/c1-21(19,20)16-12-5-4-9(13(16)14(17)18)7-11(12)10-3-2-6-15-8-10/h2-8,13H,1H3,(H,17,18)
InChIKeyQNIQKVNCTVGOOJ-UHFFFAOYSA-N
XLogP1.65
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid with MolForge

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Related Compounds

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3-pyridin-3-ylbenzoic acid
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3-(2,5-dimethyl-4-pyridin-3-ylphenyl)pyridine
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1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 18956989
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
3-(9,9,10,10-tetramethyl-3,6,7-tripyridin-3-ylanthracen-2-yl)pyridine
CID 59649089
4-piperidin-1-yl-2-pyridin-3-ylaniline
CID 171118345
2,4-dipyridin-3-ylaniline
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CID 53406635
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CID 172517182

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid?
The IUPAC name of 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid (CID 69245279) is 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid.
What is the SMILES notation for 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid?
The canonical SMILES for 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid is CS(=O)(=O)N1c2ccc(cc2-c2cccnc2)C1C(=O)O.
What is the InChIKey of 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid?
The InChIKey is QNIQKVNCTVGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-21(19,20)16-12-5-4-9(13(16)14(17)18)7-11(12)10-3-2-6-15-8-10/h2-8,13H,1H3,(H,17,18).
What are the key properties of 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid?
2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-pyridin-3-yl-2-azabicyclo[2.2.2]octa-1(6),4,7-triene-3-carboxylic acid is sourced from PubChem (CID 69245279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).