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

C17H17FN2O6S — CID 2488513

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc[nH]1
InChIInChI=1S/C17H17FN2O6S/c18-14-4-3-12(27(23,24)20-6-8-25-9-7-20)10-13(14)17(22)26-11-16(21)15-2-1-5-19-15/h1-5,10,19H,6-9,11H2
InChIKeyNAYLEAPSJPOQIG-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.21
Rot. Bonds6

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2488513) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2488513
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc[nH]1
InChIInChI=1S/C17H17FN2O6S/c18-14-4-3-12(27(23,24)20-6-8-25-9-7-20)10-13(14)17(22)26-11-16(21)15-2-1-5-19-15/h1-5,10,19H,6-9,11H2
InChIKeyNAYLEAPSJPOQIG-UHFFFAOYSA-N
XLogP1.21
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
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-(1H-indol-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2689625
[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
methyl 4-[(3-fluoro-4-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22552068

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 2488513) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NAYLEAPSJPOQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c18-14-4-3-12(27(23,24)20-6-8-25-9-7-20)10-13(14)17(22)26-11-16(21)15-2-1-5-19-15/h1-5,10,19H,6-9,11H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 396.40 g/mol, XLogP of 1.21, 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-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2488513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).