[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

C20H24N2O6S — CID 4791307

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H24N2O6S/c1-2-27-16-5-7-17(8-6-16)29(25,26)22-12-9-15(10-13-22)20(24)28-14-19(23)18-4-3-11-21-18/h3-8,11,15,21H,2,9-10,12-14H2,1H3
InChIKeySIZMOIZRFBWUMM-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.24
Rot. Bonds8

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4791307) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4791307
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H24N2O6S/c1-2-27-16-5-7-17(8-6-16)29(25,26)22-12-9-15(10-13-22)20(24)28-14-19(23)18-4-3-11-21-18/h3-8,11,15,21H,2,9-10,12-14H2,1H3
InChIKeySIZMOIZRFBWUMM-UHFFFAOYSA-N
XLogP2.24
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 4791307) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3ccc[nH]3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is SIZMOIZRFBWUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-2-27-16-5-7-17(8-6-16)29(25,26)22-12-9-15(10-13-22)20(24)28-14-19(23)18-4-3-11-21-18/h3-8,11,15,21H,2,9-10,12-14H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4791307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).