[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

C17H16F2N2O5S — CID 8942966

IUPAC[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2F)cc1F
InChIInChI=1S/C17H16F2N2O5S/c1-9-3-4-11(7-15(9)19)21-16(22)10(2)26-17(23)13-8-12(27(20,24)25)5-6-14(13)18/h3-8,10H,1-2H3,(H,21,22)(H2,20,24,25)/t10-/m0/s1
InChIKeyVLXKXQACBGROKB-JTQLQIEISA-N
MW398.39 g/mol
LogP2.10
Rot. Bonds5

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8942966) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8942966
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2F)cc1F
InChIInChI=1S/C17H16F2N2O5S/c1-9-3-4-11(7-15(9)19)21-16(22)10(2)26-17(23)13-8-12(27(20,24)25)5-6-14(13)18/h3-8,10H,1-2H3,(H,21,22)(H2,20,24,25)/t10-/m0/s1
InChIKeyVLXKXQACBGROKB-JTQLQIEISA-N
XLogP2.10
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793128
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549791
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46626538
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942718
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 8942720
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 46793116
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104176

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate (CID 8942966) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2F)cc1F.
What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is VLXKXQACBGROKB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-9-3-4-11(7-15(9)19)21-16(22)10(2)26-17(23)13-8-12(27(20,24)25)5-6-14(13)18/h3-8,10H,1-2H3,(H,21,22)(H2,20,24,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate?
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 398.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 8942966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).