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

C21H22N2O4S — CID 162642898

IUPACethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H22N2O4S/c1-4-27-21(24)19-13-20(16-7-5-14(2)6-8-16)23(15(19)3)17-9-11-18(12-10-17)28(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26)
InChIKeyWSANNXLZCHIOOA-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.59
Rot. Bonds5

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

ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 162642898) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID162642898
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H22N2O4S/c1-4-27-21(24)19-13-20(16-7-5-14(2)6-8-16)23(15(19)3)17-9-11-18(12-10-17)28(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26)
InChIKeyWSANNXLZCHIOOA-UHFFFAOYSA-N
XLogP3.59
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 162642898) is ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is WSANNXLZCHIOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-27-21(24)19-13-20(16-7-5-14(2)6-8-16)23(15(19)3)17-9-11-18(12-10-17)28(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26).
What are the key properties of ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 162642898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).