6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid

C14H18N2O5S — CID 168792646

IUPAC6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N=S(=O)(c1ccc(C(=O)O)cn1)C1CC1
InChIInChI=1S/C14H18N2O5S/c1-14(2,3)21-13(19)16-22(20,10-5-6-10)11-7-4-9(8-15-11)12(17)18/h4,7-8,10H,5-6H2,1-3H3,(H,17,18)
InChIKeyWYYUTROSJPLGAU-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.70
Rot. Bonds3

About 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid

6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid (PubChem CID 168792646) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid
PubChem CID168792646
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N=S(=O)(c1ccc(C(=O)O)cn1)C1CC1
InChIInChI=1S/C14H18N2O5S/c1-14(2,3)21-13(19)16-22(20,10-5-6-10)11-7-4-9(8-15-11)12(17)18/h4,7-8,10H,5-6H2,1-3H3,(H,17,18)
InChIKeyWYYUTROSJPLGAU-UHFFFAOYSA-N
XLogP2.70
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-aminophenyl)-cyclopropyl-oxo-λ6-sulfanylidene]carbamate
CID 156565766
6-methylsulfonylpyridine-3-carboxylic acid
CID 53429616
6-[cyclopentyl(methyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63872028
N-[(5-bromo-2-pyridinyl)-cyclopropyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 138593525
6-chlorosulfonylpyridine-3-carboxylic acid
CID 58017306
6-[methyl-(4-methylcyclohexyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63874679
6-[(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfamoyl]pyridine-3-carboxylic acid
CID 63874134
5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid
CID 168792745
methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 168792203
6-[(4-ethylcyclohexyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63874696
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
6-[(4-methylsulfanylphenyl)sulfamoyl]pyridine-3-carboxylic acid
CID 63872781

Frequently Asked Questions

What is the IUPAC name of 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid (CID 168792646) is 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N=S(=O)(c1ccc(C(=O)O)cn1)C1CC1.
What is the InChIKey of 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid?
The InChIKey is WYYUTROSJPLGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-14(2,3)21-13(19)16-22(20,10-5-6-10)11-7-4-9(8-15-11)12(17)18/h4,7-8,10H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid?
6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168792646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).