[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C20H22N2O5S2 — CID 2652312

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O5S2/c1-28-19-17(6-5-11-21-19)20(24)27-14-18(23)15-7-9-16(10-8-15)29(25,26)22-12-3-2-4-13-22/h5-11H,2-4,12-14H2,1H3
InChIKeyNXVFCXUDWGFPOK-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.02
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2652312) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2652312
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O5S2/c1-28-19-17(6-5-11-21-19)20(24)27-14-18(23)15-7-9-16(10-8-15)29(25,26)22-12-3-2-4-13-22/h5-11H,2-4,12-14H2,1H3
InChIKeyNXVFCXUDWGFPOK-UHFFFAOYSA-N
XLogP3.02
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2652312) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is NXVFCXUDWGFPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-28-19-17(6-5-11-21-19)20(24)27-14-18(23)15-7-9-16(10-8-15)29(25,26)22-12-3-2-4-13-22/h5-11H,2-4,12-14H2,1H3.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2652312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).