[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C18H20N2O6S — CID 3487064

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H20N2O6S/c1-13-4-5-14(27(23,24)20-7-9-25-10-8-20)11-15(13)18(22)26-12-17(21)16-3-2-6-19-16/h2-6,11,19H,7-10,12H2,1H3
InChIKeyIGIYAKNYCRATPY-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.38
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3487064) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3487064
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H20N2O6S/c1-13-4-5-14(27(23,24)20-7-9-25-10-8-20)11-15(13)18(22)26-12-17(21)16-3-2-6-19-16/h2-6,11,19H,7-10,12H2,1H3
InChIKeyIGIYAKNYCRATPY-UHFFFAOYSA-N
XLogP1.38
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2111333
[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-[({1-[(2,5-dimethylphenyl)methyl]piperidin-4-YL}methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 16025633
methyl 4-{[benzyl(tert-butyl)amino]sulfonyl}-1H-pyrrole-2-carboxylate
CID 20938572
methyl 4-{[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl}-1H-pyrrole-2-carboxylate
CID 22551963
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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 3487064) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IGIYAKNYCRATPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-4-5-14(27(23,24)20-7-9-25-10-8-20)11-15(13)18(22)26-12-17(21)16-3-2-6-19-16/h2-6,11,19H,7-10,12H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 392.43 g/mol, XLogP of 1.38, 6 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] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3487064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).