dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate

C21H22N4O6S — CID 55434767

IUPACdimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCC(c3nnc4ccccn34)CC2)c1
InChIInChI=1S/C21H22N4O6S/c1-30-20(26)15-6-7-16(21(27)31-2)17(13-15)32(28,29)24-11-8-14(9-12-24)19-23-22-18-5-3-4-10-25(18)19/h3-7,10,13-14H,8-9,11-12H2,1-2H3
InChIKeyYVLHTLAOEQZAIQ-UHFFFAOYSA-N
MW458.50 g/mol
LogP1.87
Rot. Bonds5

About dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate

dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate (PubChem CID 55434767) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
PubChem CID55434767
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Namedimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCC(c3nnc4ccccn34)CC2)c1
InChIInChI=1S/C21H22N4O6S/c1-30-20(26)15-6-7-16(21(27)31-2)17(13-15)32(28,29)24-11-8-14(9-12-24)19-23-22-18-5-3-4-10-25(18)19/h3-7,10,13-14H,8-9,11-12H2,1-2H3
InChIKeyYVLHTLAOEQZAIQ-UHFFFAOYSA-N
XLogP1.87
TPSA120.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 24511051
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55906541
(3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42570360
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 25490105
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
(4-methoxynaphthalen-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35898021
(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35898713
(6-methyl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35899826
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate (CID 55434767) is dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCC(c3nnc4ccccn34)CC2)c1.
What is the InChIKey of dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
The InChIKey is YVLHTLAOEQZAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-30-20(26)15-6-7-16(21(27)31-2)17(13-15)32(28,29)24-11-8-14(9-12-24)19-23-22-18-5-3-4-10-25(18)19/h3-7,10,13-14H,8-9,11-12H2,1-2H3.
What are the key properties of dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate?
dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate has a molecular weight of 458.50 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 55434767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).