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

C18H18FNO6S — CID 18104179

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C18H18FNO6S/c1-11(17(21)12-4-6-13(25-3)7-5-12)26-18(22)15-10-14(8-9-16(15)19)27(23,24)20-2/h4-11,20H,1-3H3
InChIKeyLNYNOQKHUDTHIJ-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.17
Rot. Bonds7

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

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18104179) has the molecular formula C18H18FNO6S and a molecular weight of 395.41 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18104179
Molecular FormulaC18H18FNO6S
Molecular Weight395.41 g/mol
Exact Mass395.08
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C18H18FNO6S/c1-11(17(21)12-4-6-13(25-3)7-5-12)26-18(22)15-10-14(8-9-16(15)19)27(23,24)20-2/h4-11,20H,1-3H3
InChIKeyLNYNOQKHUDTHIJ-UHFFFAOYSA-N
XLogP2.17
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127630
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091862
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975012
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104177
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104173
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091871
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091865
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18102627
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18104179) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is LNYNOQKHUDTHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO6S/c1-11(17(21)12-4-6-13(25-3)7-5-12)26-18(22)15-10-14(8-9-16(15)19)27(23,24)20-2/h4-11,20H,1-3H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 395.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18104179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).