[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C22H18F2N2O5S — CID 36501143

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C22H18F2N2O5S/c1-26(19-5-3-2-4-6-19)32(29,30)20-9-7-15(8-10-20)22(28)31-14-21(27)25-18-12-16(23)11-17(24)13-18/h2-13H,14H2,1H3,(H,25,27)
InChIKeyHLLZUSMKVQKUGR-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.59
Rot. Bonds7

About [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 36501143) has the molecular formula C22H18F2N2O5S and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID36501143
Molecular FormulaC22H18F2N2O5S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C22H18F2N2O5S/c1-26(19-5-3-2-4-6-19)32(29,30)20-9-7-15(8-10-20)22(28)31-14-21(27)25-18-12-16(23)11-17(24)13-18/h2-13H,14H2,1H3,(H,25,27)
InChIKeyHLLZUSMKVQKUGR-UHFFFAOYSA-N
XLogP3.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
[2-(2,6-diethylanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 4802880
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533371
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588139
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310705
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598584
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2652498
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 36501143) is [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is HLLZUSMKVQKUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O5S/c1-26(19-5-3-2-4-6-19)32(29,30)20-9-7-15(8-10-20)22(28)31-14-21(27)25-18-12-16(23)11-17(24)13-18/h2-13H,14H2,1H3,(H,25,27).
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 460.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 36501143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).