[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

C17H17FN2O6S — CID 18085306

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C17H17FN2O6S/c1-19-27(23,24)13-7-8-15(18)14(9-13)17(22)26-10-16(21)20-11-3-5-12(25-2)6-4-11/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyHZTZZFWQWZSIGE-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.54
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18085306) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18085306
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C17H17FN2O6S/c1-19-27(23,24)13-7-8-15(18)14(9-13)17(22)26-10-16(21)20-11-3-5-12(25-2)6-4-11/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyHZTZZFWQWZSIGE-UHFFFAOYSA-N
XLogP1.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925007
[2-(3-fluoroanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085307
[2-(3-acetylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55313015
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091862
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2387173
[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 34876926
butyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18169512
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202301
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553219

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18085306) is [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is HZTZZFWQWZSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c1-19-27(23,24)13-7-8-15(18)14(9-13)17(22)26-10-16(21)20-11-3-5-12(25-2)6-4-11/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 396.40 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18085306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).