ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C17H21BrN2O4S — CID 53059365

IUPACethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)Nc2ccc(Br)c(C)c2)c(C)n1C
InChIInChI=1S/C17H21BrN2O4S/c1-6-24-17(21)15-11(3)16(12(4)20(15)5)25(22,23)19-13-7-8-14(18)10(2)9-13/h7-9,19H,6H2,1-5H3
InChIKeyNWXFUKXAEQVROH-UHFFFAOYSA-N
MW429.34 g/mol
LogP3.69
Rot. Bonds5

About ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 53059365) has the molecular formula C17H21BrN2O4S and a molecular weight of 429.34 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID53059365
Molecular FormulaC17H21BrN2O4S
Molecular Weight429.34 g/mol
Exact Mass428.04
IUPAC Nameethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)Nc2ccc(Br)c(C)c2)c(C)n1C
InChIInChI=1S/C17H21BrN2O4S/c1-6-24-17(21)15-11(3)16(12(4)20(15)5)25(22,23)19-13-7-8-14(18)10(2)9-13/h7-9,19H,6H2,1-5H3
InChIKeyNWXFUKXAEQVROH-UHFFFAOYSA-N
XLogP3.69
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,3,5-trimethyl-4-[(2,4,6-trimethylphenyl)sulfamoyl]pyrrole-2-carboxylate
CID 53059358
ethyl 4-[(2-chloro-4-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 53059355
ethyl 4-[(2-methoxyphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 53059394
4-(azepane-1-carbonyl)-N-(4-bromo-3-methylphenyl)-1,2,5-trimethylpyrrole-3-sulfonamide
CID 20945681
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
N-(4-bromo-3-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 1087335
ethyl 4-[(4-bromo-3-methylphenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954394
ethyl 4-[(4-bromo-3-methylphenyl)carbamoylamino]benzoate
CID 46859887
ethyl 4-(3,5-dibromobenzoyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 163793229
2-amino-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 24707503
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
CID 22774681

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 53059365) is ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(S(=O)(=O)Nc2ccc(Br)c(C)c2)c(C)n1C.
What is the InChIKey of ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is NWXFUKXAEQVROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4S/c1-6-24-17(21)15-11(3)16(12(4)20(15)5)25(22,23)19-13-7-8-14(18)10(2)9-13/h7-9,19H,6H2,1-5H3.
What are the key properties of ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 429.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53059365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).