[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

C17H23FN2O5S — CID 18202293

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C17H23FN2O5S/c1-19-26(23,24)13-7-8-15(18)14(11-13)17(22)25-12-16(21)20-9-5-3-2-4-6-10-20/h7-8,11,19H,2-6,9-10,12H2,1H3
InChIKeyLWTVGJGJCOEBNW-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.68
Rot. Bonds5

About [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18202293) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18202293
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C17H23FN2O5S/c1-19-26(23,24)13-7-8-15(18)14(11-13)17(22)25-12-16(21)20-9-5-3-2-4-6-10-20/h7-8,11,19H,2-6,9-10,12H2,1H3
InChIKeyLWTVGJGJCOEBNW-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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Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18202293) is [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCCCCCC2)c1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is LWTVGJGJCOEBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c1-19-26(23,24)13-7-8-15(18)14(11-13)17(22)25-12-16(21)20-9-5-3-2-4-6-10-20/h7-8,11,19H,2-6,9-10,12H2,1H3.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[2-(azocan-1-yl)-2-oxoethyl] 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 [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18202293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).