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

C16H21FN2O5S — CID 8563381

IUPAC[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C16H21FN2O5S/c17-14-7-6-12(25(18,22)23)10-13(14)16(21)24-11-15(20)19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9,11H2,(H2,18,22,23)
InChIKeyBEUHNFJZVDICPO-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.42
Rot. Bonds4

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

[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (PubChem CID 8563381) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
PubChem CID8563381
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N2CCCCCCC2)c1
InChIInChI=1S/C16H21FN2O5S/c17-14-7-6-12(25(18,22)23)10-13(14)16(21)24-11-15(20)19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9,11H2,(H2,18,22,23)
InChIKeyBEUHNFJZVDICPO-UHFFFAOYSA-N
XLogP1.42
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202293
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563378
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563376
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8943038
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-(azepan-1-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849759
(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
CID 104700413
(2-morpholin-4-yl-2-oxoethyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976407
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8638554
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate (CID 8563381) is [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate is NS(=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-sulfamoylbenzoate?
The InChIKey is BEUHNFJZVDICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c17-14-7-6-12(25(18,22)23)10-13(14)16(21)24-11-15(20)19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9,11H2,(H2,18,22,23).
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate?
[2-(azocan-1-yl)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 372.42 g/mol, XLogP of 1.42, 4 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-sulfamoylbenzoate is sourced from PubChem (CID 8563381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).