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

C17H17ClN2O6S — CID 3664810

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc[nH]1
InChIInChI=1S/C17H17ClN2O6S/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
InChIKeySYFCMWVTGMHRID-UHFFFAOYSA-N
MW412.85 g/mol
LogP1.73
Rot. Bonds6

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 3664810) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID3664810
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc[nH]1
InChIInChI=1S/C17H17ClN2O6S/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
InChIKeySYFCMWVTGMHRID-UHFFFAOYSA-N
XLogP1.73
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2090012
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2125065
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2481198
[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
[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-piperidin-1-ylsulfonylbenzoate
CID 2106271
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 3899886
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 2105319
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2438008
[2-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2438071
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2488513

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 3664810) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SYFCMWVTGMHRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O6S/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-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 412.85 g/mol, XLogP of 1.73, 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-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3664810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).