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

C23H21FN2O5S — CID 1103794

IUPACethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-2-31-23(28)17-8-12-19(13-9-17)25-22(27)16-26(20-14-10-18(24)11-15-20)32(29,30)21-6-4-3-5-7-21/h3-15H,2,16H2,1H3,(H,25,27)
InChIKeyJGNFSPIYXCOTRW-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.84
Rot. Bonds8

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

ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate (PubChem CID 1103794) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
PubChem CID1103794
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Nameethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-2-31-23(28)17-8-12-19(13-9-17)25-22(27)16-26(20-14-10-18(24)11-15-20)32(29,30)21-6-4-3-5-7-21/h3-15H,2,16H2,1H3,(H,25,27)
InChIKeyJGNFSPIYXCOTRW-UHFFFAOYSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
butyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30276350
ethyl 4-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 92663958
N-(4-fluorophenyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2973617
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588139
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
ethyl 3-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30272860
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(4-phenoxyphenyl)acetamide
CID 126386472
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1288293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate (CID 1103794) is ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate?
The InChIKey is JGNFSPIYXCOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-2-31-23(28)17-8-12-19(13-9-17)25-22(27)16-26(20-14-10-18(24)11-15-20)32(29,30)21-6-4-3-5-7-21/h3-15H,2,16H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate?
ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate has a molecular weight of 456.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate is sourced from PubChem (CID 1103794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).