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

C21H20N2O5S — CID 2627247

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C21H20N2O5S/c22-14-16-5-4-6-18(13-16)21(25)28-15-20(24)17-7-9-19(10-8-17)29(26,27)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,15H2
InChIKeyFWEFAHZPWGPYNH-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.77
Rot. Bonds6

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

[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate (PubChem CID 2627247) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate
PubChem CID2627247
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C21H20N2O5S/c22-14-16-5-4-6-18(13-16)21(25)28-15-20(24)17-7-9-19(10-8-17)29(26,27)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,15H2
InChIKeyFWEFAHZPWGPYNH-UHFFFAOYSA-N
XLogP2.77
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate (CID 2627247) is [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate?
The InChIKey is FWEFAHZPWGPYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c22-14-16-5-4-6-18(13-16)21(25)28-15-20(24)17-7-9-19(10-8-17)29(26,27)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12,15H2.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate has a molecular weight of 412.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-cyanobenzoate is sourced from PubChem (CID 2627247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).