[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

C23H21FN2O5S — CID 2588139

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-2-26(20-6-4-3-5-7-20)32(29,30)21-14-8-17(9-15-21)23(28)31-16-22(27)25-19-12-10-18(24)11-13-19/h3-15H,2,16H2,1H3,(H,25,27)
InChIKeyGLLMPUQITWYQBA-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.84
Rot. Bonds8

About [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2588139) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2588139
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN2O5S/c1-2-26(20-6-4-3-5-7-20)32(29,30)21-14-8-17(9-15-21)23(28)31-16-22(27)25-19-12-10-18(24)11-13-19/h3-15H,2,16H2,1H3,(H,25,27)
InChIKeyGLLMPUQITWYQBA-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

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587626
ethyl 4-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]benzoate
CID 1103794
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(benzylamino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588136
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2497071
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
N-(4-fluorophenyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 2973617
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2584776
[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4856047

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 2588139) is [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is GLLMPUQITWYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-2-26(20-6-4-3-5-7-20)32(29,30)21-14-8-17(9-15-21)23(28)31-16-22(27)25-19-12-10-18(24)11-13-19/h3-15H,2,16H2,1H3,(H,25,27).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]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 [2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2588139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).