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

C17H23FN2O5S — CID 18091871

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23FN2O5S/c1-12(16(21)20-9-5-3-4-6-10-20)25-17(22)14-11-13(7-8-15(14)18)26(23,24)19-2/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyLSARZSQTTHAYHK-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.68
Rot. Bonds5

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

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18091871) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18091871
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H23FN2O5S/c1-12(16(21)20-9-5-3-4-6-10-20)25-17(22)14-11-13(7-8-15(14)18)26(23,24)19-2/h7-8,11-12,19H,3-6,9-10H2,1-2H3
InChIKeyLSARZSQTTHAYHK-UHFFFAOYSA-N
XLogP1.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8943038
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18102627
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104173
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104177
(1-oxo-1-phenylpropan-2-yl) 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127630
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104179
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18091862
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884869
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104176
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8638554

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18091871) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)N2CCCCCC2)c1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is LSARZSQTTHAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-12(16(21)20-9-5-3-4-6-10-20)25-17(22)14-11-13(7-8-15(14)18)26(23,24)19-2/h7-8,11-12,19H,3-6,9-10H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 386.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18091871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).