ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate

C17H22N2O4S — CID 177323112

IUPACethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2cc(C)c(N)c(C)c2)c(C)n1C
InChIInChI=1S/C17H22N2O4S/c1-6-23-17(20)14-9-15(12(4)19(14)5)24(21,22)13-7-10(2)16(18)11(3)8-13/h7-9H,6,18H2,1-5H3
InChIKeyNNVVABKWCVBJSR-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.54
Rot. Bonds4

About ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate

ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate (PubChem CID 177323112) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate
PubChem CID177323112
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)c2cc(C)c(N)c(C)c2)c(C)n1C
InChIInChI=1S/C17H22N2O4S/c1-6-23-17(20)14-9-15(12(4)19(14)5)24(21,22)13-7-10(2)16(18)11(3)8-13/h7-9H,6,18H2,1-5H3
InChIKeyNNVVABKWCVBJSR-UHFFFAOYSA-N
XLogP2.54
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(ethylsulfamoyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069179
ethyl 4-(1H-indazol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323235
ethyl 1,5-dimethyl-4-(2-methylbutan-2-ylsulfamoyl)pyrrole-2-carboxylate
CID 53069183
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069155
ethyl 4-(4,6-dihydrothieno[3,4-c]pyrrol-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323552
ethyl 4-[(4-methoxyphenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 53069156
ethyl 4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069164
ethyl 4-[(3-bromophenyl)methylsulfamoyl]-1,5-dimethylpyrrole-2-carboxylate
CID 53069201
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323162
ethyl 4,5-diethyl-1-methylpyrrole-2-carboxylate
CID 19374234
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 4-[(4-chloro-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl)sulfonyl]-1,5-dimethylpyrrole-2-carboxylate
CID 177323502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate (CID 177323112) is ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)c2cc(C)c(N)c(C)c2)c(C)n1C.
What is the InChIKey of ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
The InChIKey is NNVVABKWCVBJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-6-23-17(20)14-9-15(12(4)19(14)5)24(21,22)13-7-10(2)16(18)11(3)8-13/h7-9H,6,18H2,1-5H3.
What are the key properties of ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate?
ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-3,5-dimethylphenyl)sulfonyl-1,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 177323112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).