6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid

C13H17N3O4S — CID 63872588

IUPAC6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CN3CCC2CC3)nc1
InChIInChI=1S/C13H17N3O4S/c17-13(18)10-1-2-12(14-7-10)21(19,20)15-11-8-16-5-3-9(11)4-6-16/h1-2,7,9,11,15H,3-6,8H2,(H,17,18)
InChIKeyVTVIDEUBRSRGTB-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.15
Rot. Bonds4

About 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid

6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid (PubChem CID 63872588) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid
PubChem CID63872588
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CN3CCC2CC3)nc1
InChIInChI=1S/C13H17N3O4S/c17-13(18)10-1-2-12(14-7-10)21(19,20)15-11-8-16-5-3-9(11)4-6-16/h1-2,7,9,11,15H,3-6,8H2,(H,17,18)
InChIKeyVTVIDEUBRSRGTB-UHFFFAOYSA-N
XLogP0.15
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)pyridine-3-sulfonamide
CID 62143661
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440
6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]pyridine-3-carboxylic acid
CID 107848275
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(methylamino)pyridine-4-sulfonamide
CID 62143492
6-[(3-hydroxycyclobutyl)methylsulfamoyl]pyridine-3-carboxylic acid
CID 66005787
6-(1-azabicyclo[2.2.2]octan-3-ylamino)pyridine-3-carbothioamide
CID 24709236
6-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]pyridine-3-carboxylic acid
CID 63873540
6-chlorosulfonylpyridine-3-carboxylic acid
CID 58017306
6-methylsulfonylpyridine-3-carboxylic acid
CID 53429616
6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfamoyl]pyridine-3-carboxylic acid
CID 63872600
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyanopyridine-3-sulfonamide
CID 106595449
6-[(4-hydroxy-2-methylbutyl)sulfamoyl]pyridine-3-carboxylic acid
CID 66090839

Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid (CID 63872588) is 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)NC2CN3CCC2CC3)nc1.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid?
The InChIKey is VTVIDEUBRSRGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c17-13(18)10-1-2-12(14-7-10)21(19,20)15-11-8-16-5-3-9(11)4-6-16/h1-2,7,9,11,15H,3-6,8H2,(H,17,18).
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid?
6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63872588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).