ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate

C18H20N2O5S — CID 1361162

IUPACethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-3-25-18(22)14-9-11-15(12-10-14)19-17(21)13-20(26(2,23)24)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,19,21)
InChIKeyUGXLEFBZLLWMNN-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.27
Rot. Bonds7

About ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate

ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 1361162) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID1361162
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Nameethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-3-25-18(22)14-9-11-15(12-10-14)19-17(21)13-20(26(2,23)24)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,19,21)
InChIKeyUGXLEFBZLLWMNN-UHFFFAOYSA-N
XLogP2.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 2222345
ethyl 4-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361320
ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 1103794
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
N-(4-methoxyphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 1360894
N-(4-fluorophenyl)-2-(N-methylsulfonylanilino)acetamide
CID 773985
2-(4-ethyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 951908
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
2-(N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 51343028
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 4-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 92663958
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate (CID 1361162) is ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is UGXLEFBZLLWMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-3-25-18(22)14-9-11-15(12-10-14)19-17(21)13-20(26(2,23)24)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate?
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 1361162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).