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

C28H26ClN3O5S — CID 24894342

IUPACethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC(C)=O)cc2)c(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C28H26ClN3O5S/c1-4-37-28(34)25-17(2)32(23-13-15-24(16-14-23)38(30,35)36)27(20-5-9-21(29)10-6-20)26(25)19-7-11-22(12-8-19)31-18(3)33/h5-16H,4H2,1-3H3,(H,31,33)(H2,30,35,36)
InChIKeyMFJZCXBNRJVYLS-UHFFFAOYSA-N
MW552.05 g/mol
LogP5.56
Rot. Bonds7

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

ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 24894342) has the molecular formula C28H26ClN3O5S and a molecular weight of 552.05 g/mol. Its IUPAC name is ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID24894342
Molecular FormulaC28H26ClN3O5S
Molecular Weight552.05 g/mol
Exact Mass551.13
IUPAC Nameethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(NC(C)=O)cc2)c(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C28H26ClN3O5S/c1-4-37-28(34)25-17(2)32(23-13-15-24(16-14-23)38(30,35)36)27(20-5-9-21(29)10-6-20)26(25)19-7-11-22(12-8-19)31-18(3)33/h5-16H,4H2,1-3H3,(H,31,33)(H2,30,35,36)
InChIKeyMFJZCXBNRJVYLS-UHFFFAOYSA-N
XLogP5.56
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.05
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894437
ethyl 4-[(4-chlorophenyl)sulfamoyl]-2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 2742836
2-(4-chlorophenyl)-4-ethoxycarbonyl-1-(4-methoxyphenyl)-5-methylpyrrole-3-carboxylic acid
CID 23650324
4-[1-(4-chlorophenyl)-4-(2-cyclopropylacetyl)-5-methyl-2-(trifluoromethyl)pyrrol-3-yl]benzenesulfonamide
CID 86269910
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894219
methyl 4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 10717305
ethyl 4-acetamido-2-(4-chlorophenyl)benzoate
CID 139893211
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
chlorosulfonyl 5-(4-chlorophenyl)-4-ethyl-2-methyl-1-phenylpyrrole-3-carboxylate
CID 91872837
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-(2-bromoethyl)-5-(4-chlorophenyl)-3-(4-sulfamoylphenyl)thiophene-2-carboxylate
CID 175280518

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 24894342) is ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(NC(C)=O)cc2)c(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is MFJZCXBNRJVYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5S/c1-4-37-28(34)25-17(2)32(23-13-15-24(16-14-23)38(30,35)36)27(20-5-9-21(29)10-6-20)26(25)19-7-11-22(12-8-19)31-18(3)33/h5-16H,4H2,1-3H3,(H,31,33)(H2,30,35,36).
What are the key properties of ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 552.05 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamidophenyl)-5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 24894342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).