[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

C18H19FN2O6S — CID 18091862

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C18H19FN2O6S/c1-11(17(22)21-12-4-6-13(26-3)7-5-12)27-18(23)15-10-14(8-9-16(15)19)28(24,25)20-2/h4-11,20H,1-3H3,(H,21,22)
InChIKeyMCNSQHPWBQPJRX-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.93
Rot. Bonds7

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18091862) has the molecular formula C18H19FN2O6S and a molecular weight of 410.42 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18091862
Molecular FormulaC18H19FN2O6S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C18H19FN2O6S/c1-11(17(22)21-12-4-6-13(26-3)7-5-12)27-18(23)15-10-14(8-9-16(15)19)28(24,25)20-2/h4-11,20H,1-3H3,(H,21,22)
InChIKeyMCNSQHPWBQPJRX-UHFFFAOYSA-N
XLogP1.93
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104179
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104176
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091865
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104177
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509329
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104173
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18102627
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
(1-oxo-1-phenylpropan-2-yl) 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127630

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18091862) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is MCNSQHPWBQPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O6S/c1-11(17(22)21-12-4-6-13(26-3)7-5-12)27-18(23)15-10-14(8-9-16(15)19)28(24,25)20-2/h4-11,20H,1-3H3,(H,21,22).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 410.42 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18091862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).