[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C22H22ClN3O6S — CID 2387786

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C22H22ClN3O6S/c1-13-10-18(14(2)26(13)19-11-15(23)4-9-20(19)31-3)22(28)32-12-21(27)25-16-5-7-17(8-6-16)33(24,29)30/h4-11H,12H2,1-3H3,(H,25,27)(H2,24,29,30)
InChIKeyIJJCJFWBQWOBHN-UHFFFAOYSA-N
MW491.95 g/mol
LogP3.20
Rot. Bonds7

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 2387786) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID2387786
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C22H22ClN3O6S/c1-13-10-18(14(2)26(13)19-11-15(23)4-9-20(19)31-3)22(28)32-12-21(27)25-16-5-7-17(8-6-16)33(24,29)30/h4-11H,12H2,1-3H3,(H,25,27)(H2,24,29,30)
InChIKeyIJJCJFWBQWOBHN-UHFFFAOYSA-N
XLogP3.20
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4052618
(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175363
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
[2-(4-fluorophenyl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175381
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 40556056
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175387
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7522974
(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175379
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 2387786) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is IJJCJFWBQWOBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c1-13-10-18(14(2)26(13)19-11-15(23)4-9-20(19)31-3)22(28)32-12-21(27)25-16-5-7-17(8-6-16)33(24,29)30/h4-11H,12H2,1-3H3,(H,25,27)(H2,24,29,30).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 491.95 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2387786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).