ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H25FN2O8S — CID 2111333

IUPACethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H25FN2O8S/c1-4-32-22(28)19-13(2)20(24-14(19)3)17(26)12-33-21(27)15-5-6-16(23)18(11-15)34(29,30)25-7-9-31-10-8-25/h5-6,11,24H,4,7-10,12H2,1-3H3
InChIKeyMQKBNLXRYPLRAF-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.01
Rot. Bonds8

About ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2111333) has the molecular formula C22H25FN2O8S and a molecular weight of 496.51 g/mol. Its IUPAC name is ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2111333
Molecular FormulaC22H25FN2O8S
Molecular Weight496.51 g/mol
Exact Mass496.13
IUPAC Nameethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C
InChIInChI=1S/C22H25FN2O8S/c1-4-32-22(28)19-13(2)20(24-14(19)3)17(26)12-33-21(27)15-5-6-16(23)18(11-15)34(29,30)25-7-9-31-10-8-25/h5-6,11,24H,4,7-10,12H2,1-3H3
InChIKeyMQKBNLXRYPLRAF-UHFFFAOYSA-N
XLogP2.01
TPSA132.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 4846274
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2090012
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2122530
ethyl 4-[2-[3-(diethylsulfamoyl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2125707
ethyl 2,5-dimethyl-4-[2-[3-(methylsulfamoyl)benzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2997596
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3963248
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4851315
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4854166
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4011555
ethyl 5-[2-[3-[(4-acetamidophenyl)sulfonylamino]propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4843693
ethyl 2,4-dimethyl-5-[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 2096957
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 2105319

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2111333) is ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1C.
What is the InChIKey of ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MQKBNLXRYPLRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O8S/c1-4-32-22(28)19-13(2)20(24-14(19)3)17(26)12-33-21(27)15-5-6-16(23)18(11-15)34(29,30)25-7-9-31-10-8-25/h5-6,11,24H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2111333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).