ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate

C16H19BrN2O4S — CID 53069201

IUPACethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c(C)n1C
InChIInChI=1S/C16H19BrN2O4S/c1-4-23-16(20)14-9-15(11(2)19(14)3)24(21,22)18-10-12-6-5-7-13(17)8-12/h5-9,18H,4,10H2,1-3H3
InChIKeyUVTCKKQKGBVZLA-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.75
Rot. Bonds6

About ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 53069201) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
PubChem CID53069201
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Nameethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c(C)n1C
InChIInChI=1S/C16H19BrN2O4S/c1-4-23-16(20)14-9-15(11(2)19(14)3)24(21,22)18-10-12-6-5-7-13(17)8-12/h5-9,18H,4,10H2,1-3H3
InChIKeyUVTCKKQKGBVZLA-UHFFFAOYSA-N
XLogP2.75
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(4-methoxyphenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 53069156
ethyl 4-(ethylsulfamoyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069179
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
4-[(3-bromophenyl)methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804872
3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79885294
5-bromo-4-[(3-bromophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62830234
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
CID 115934255
ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 177323112
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 61400854
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate (CID 53069201) is ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NCc2cccc(Br)c2)c(C)n1C.
What is the InChIKey of ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is UVTCKKQKGBVZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4S/c1-4-23-16(20)14-9-15(11(2)19(14)3)24(21,22)18-10-12-6-5-7-13(17)8-12/h5-9,18H,4,10H2,1-3H3.
What are the key properties of ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 415.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53069201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).