[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

C19H21FN2O6S — CID 18091865

IUPAC[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)c1
InChIInChI=1S/C19H21FN2O6S/c1-11-5-8-17(27-4)16(9-11)22-18(23)12(2)28-19(24)14-10-13(6-7-15(14)20)29(25,26)21-3/h5-10,12,21H,1-4H3,(H,22,23)
InChIKeyBIVJHQHVEBKJND-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.23
Rot. Bonds7

About [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18091865) has the molecular formula C19H21FN2O6S and a molecular weight of 424.45 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18091865
Molecular FormulaC19H21FN2O6S
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)c1
InChIInChI=1S/C19H21FN2O6S/c1-11-5-8-17(27-4)16(9-11)22-18(23)12(2)28-19(24)14-10-13(6-7-15(14)20)29(25,26)21-3/h5-10,12,21H,1-4H3,(H,22,23)
InChIKeyBIVJHQHVEBKJND-UHFFFAOYSA-N
XLogP2.23
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104176
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091862
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958751
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104177
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984811
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
(2-methoxy-5-methylphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125525
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954713
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104179

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18091865) is [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cc(C)ccc2OC)c1.
What is the InChIKey of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is BIVJHQHVEBKJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6S/c1-11-5-8-17(27-4)16(9-11)22-18(23)12(2)28-19(24)14-10-13(6-7-15(14)20)29(25,26)21-3/h5-10,12,21H,1-4H3,(H,22,23).
What are the key properties of [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 424.45 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18091865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).