[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate

C18H20N2O5S — CID 2106271

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H20N2O5S/c21-17(16-5-4-10-19-16)13-25-18(22)14-6-8-15(9-7-14)26(23,24)20-11-2-1-3-12-20/h4-10,19H,1-3,11-13H2
InChIKeyNGAFDRZGAOBJDG-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.23
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2106271) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2106271
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H20N2O5S/c21-17(16-5-4-10-19-16)13-25-18(22)14-6-8-15(9-7-14)26(23,24)20-11-2-1-3-12-20/h4-10,19H,1-3,11-13H2
InChIKeyNGAFDRZGAOBJDG-UHFFFAOYSA-N
XLogP2.23
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 2107828
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2122530
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2551149
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4840590
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(methylsulfamoyl)benzoate
CID 5170457
Methyl 4-[({1-[(4-methylphenyl)methyl]piperidin-4-YL}methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 16025629
methyl 4-{[benzyl(tert-butyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938572
Methyl 4-{[2-(4-methylphenyl)ethyl]sulfamoyl}-1H-pyrrole-2-carboxylate
CID 22551999
methyl 4-{[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 22552007
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4011555
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate
CID 5104592

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 2106271) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate is O=C(OCC(=O)c1ccc[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is NGAFDRZGAOBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c21-17(16-5-4-10-19-16)13-25-18(22)14-6-8-15(9-7-14)26(23,24)20-11-2-1-3-12-20/h4-10,19H,1-3,11-13H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 376.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2106271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).