[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

C17H16F2N2O5S — CID 7828167

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H16F2N2O5S/c1-2-20-27(24,25)13-6-3-11(4-7-13)17(23)26-10-16(22)21-15-8-5-12(18)9-14(15)19/h3-9,20H,2,10H2,1H3,(H,21,22)
InChIKeyRQOBYOBZGHTOAY-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.06
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (PubChem CID 7828167) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
PubChem CID7828167
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H16F2N2O5S/c1-2-20-27(24,25)13-6-3-11(4-7-13)17(23)26-10-16(22)21-15-8-5-12(18)9-14(15)19/h3-9,20H,2,10H2,1H3,(H,21,22)
InChIKeyRQOBYOBZGHTOAY-UHFFFAOYSA-N
XLogP2.06
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429496
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 2356763
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133651
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620
(2-amino-2-oxoethyl) 4-(ethylsulfamoyl)benzoate
CID 7828149
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
N-(2,4-difluorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 893384
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 16601355
ethyl 4-[[4-(5-fluoro-2-methylanilino)-4-oxobutyl]sulfamoyl]benzoate
CID 9211647

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (CID 7828167) is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The InChIKey is RQOBYOBZGHTOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-2-20-27(24,25)13-6-3-11(4-7-13)17(23)26-10-16(22)21-15-8-5-12(18)9-14(15)19/h3-9,20H,2,10H2,1H3,(H,21,22).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate has a molecular weight of 398.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 7828167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).