ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

C20H19BrN2O4S — CID 24895703

IUPACethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19BrN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyDBVUOFUBNUOAKG-UHFFFAOYSA-N
MW463.35 g/mol
LogP4.04
Rot. Bonds5

About ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 24895703) has the molecular formula C20H19BrN2O4S and a molecular weight of 463.35 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID24895703
Molecular FormulaC20H19BrN2O4S
Molecular Weight463.35 g/mol
Exact Mass462.02
IUPAC Nameethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19BrN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyDBVUOFUBNUOAKG-UHFFFAOYSA-N
XLogP4.04
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[(4-tert-butylphenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 2742844
Ethyl 5-(4-bromophenyl)-1-(4-sulfamoylphenyl)triazole-4-carboxylate
CID 145984095
Ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
Ethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162671581
Ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162674771
Ethyl 5-(4-Chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)-1H-pyrrole-3-carboxylate
CID 24894221
Ethyl 2-methyl-1,5-diphenyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]pyrrole-3-carboxylate
CID 2742841
Ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162642898
Ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162649029
2-Methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylic acid
CID 162663860
Ethyl 2-amino-5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162669920
Ethyl 5-(3-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162674931

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 24895703) is ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is DBVUOFUBNUOAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26).
What are the key properties of ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 463.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 24895703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).