[2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

C22H25FN2O5S — CID 16520659

IUPAC[2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)c1
InChIInChI=1S/C22H25FN2O5S/c1-24-31(28,29)18-12-13-20(23)19(14-18)22(27)30-15-21(26)25(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,24H,3,6-7,10-11,15H2,1H3
InChIKeyDBSJOXSIOUIQDW-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.26
Rot. Bonds7

About [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

[2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 16520659) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID16520659
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name[2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)c1
InChIInChI=1S/C22H25FN2O5S/c1-24-31(28,29)18-12-13-20(23)19(14-18)22(27)30-15-21(26)25(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,24H,3,6-7,10-11,15H2,1H3
InChIKeyDBSJOXSIOUIQDW-UHFFFAOYSA-N
XLogP3.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.26
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-(N-ethyl-2-methylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127628
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
[2-(dicyclohexylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 3915841
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202301
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873389
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309
butyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18169512
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 23931327
[2-(3-fluoroanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085307

Frequently Asked Questions

What is the IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 16520659) is [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)c1.
What is the InChIKey of [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is DBSJOXSIOUIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-24-31(28,29)18-12-13-20(23)19(14-18)22(27)30-15-21(26)25(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,24H,3,6-7,10-11,15H2,1H3.
What are the key properties of [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-cyclohexylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 16520659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).