ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

C20H26N2O5S — CID 127243598

IUPACethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC(=O)c2cc(C)n(CC)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O5S/c1-6-21-14(3)11-18(15(21)4)19(23)13-22(28(5,25)26)17-10-8-9-16(12-17)20(24)27-7-2/h8-12H,6-7,13H2,1-5H3
InChIKeyZJESCXPYWOSJKV-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.95
Rot. Bonds8

About ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate

ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 127243598) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID127243598
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nameethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(N(CC(=O)c2cc(C)n(CC)c2C)S(C)(=O)=O)c1
InChIInChI=1S/C20H26N2O5S/c1-6-21-14(3)11-18(15(21)4)19(23)13-22(28(5,25)26)17-10-8-9-16(12-17)20(24)27-7-2/h8-12H,6-7,13H2,1-5H3
InChIKeyZJESCXPYWOSJKV-UHFFFAOYSA-N
XLogP2.95
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836937
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(N-methylanilino)ethanone
CID 43226577
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
2-[(2-amino-2-oxoethyl)-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]acetamide
CID 62921896
diethyl benzene-1,3-dicarboxylate
CID 12491
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32961313
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-methylsulfanylphenyl)sulfonylamino]benzoate
CID 100519815
ethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylsulfonylamino]benzoate
CID 5019901

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 127243598) is ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is CCOC(=O)c1cccc(N(CC(=O)c2cc(C)n(CC)c2C)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is ZJESCXPYWOSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-6-21-14(3)11-18(15(21)4)19(23)13-22(28(5,25)26)17-10-8-9-16(12-17)20(24)27-7-2/h8-12H,6-7,13H2,1-5H3.
What are the key properties of ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate?
ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 406.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 127243598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).