[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

C22H20ClN3O6S — CID 33321158

IUPAC[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n(C)c1
InChIInChI=1S/C22H20ClN3O6S/c1-24-33(30,31)16-11-19(26(2)12-16)22(29)32-13-20(27)25-18-9-8-15(23)10-17(18)21(28)14-6-4-3-5-7-14/h3-12,24H,13H2,1-2H3,(H,25,27)
InChIKeyRIOFFUKBZYLVRM-UHFFFAOYSA-N
MW489.94 g/mol
LogP2.61
Rot. Bonds8

About [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 33321158) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
PubChem CID33321158
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n(C)c1
InChIInChI=1S/C22H20ClN3O6S/c1-24-33(30,31)16-11-19(26(2)12-16)22(29)32-13-20(27)25-18-9-8-15(23)10-17(18)21(28)14-6-4-3-5-7-14/h3-12,24H,13H2,1-2H3,(H,25,27)
InChIKeyRIOFFUKBZYLVRM-UHFFFAOYSA-N
XLogP2.61
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 33321852
N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 1318894
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020642
2-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 4653730
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4802056
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3572810
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2478486
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 3544695

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate (CID 33321158) is [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n(C)c1.
What is the InChIKey of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is RIOFFUKBZYLVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-24-33(30,31)16-11-19(26(2)12-16)22(29)32-13-20(27)25-18-9-8-15(23)10-17(18)21(28)14-6-4-3-5-7-14/h3-12,24H,13H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate?
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 489.94 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 33321158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).