[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

C18H19FN2O5S — CID 18104176

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C18H19FN2O5S/c1-11-5-4-6-13(9-11)21-17(22)12(2)26-18(23)15-10-14(7-8-16(15)19)27(24,25)20-3/h4-10,12,20H,1-3H3,(H,21,22)
InChIKeyCILRDGORDHCWNK-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.23
Rot. Bonds6

About [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate

[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18104176) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18104176
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C18H19FN2O5S/c1-11-5-4-6-13(9-11)21-17(22)12(2)26-18(23)15-10-14(7-8-16(15)19)27(24,25)20-3/h4-10,12,20H,1-3H3,(H,21,22)
InChIKeyCILRDGORDHCWNK-UHFFFAOYSA-N
XLogP2.23
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091862
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091865
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104177
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42997618
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
(1-oxo-1-phenylpropan-2-yl) 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127630
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104173
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18104176) is [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is CILRDGORDHCWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-11-5-4-6-13(9-11)21-17(22)12(2)26-18(23)15-10-14(7-8-16(15)19)27(24,25)20-3/h4-10,12,20H,1-3H3,(H,21,22).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 394.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18104176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).