[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate

C23H18FN3O5S — CID 27999756

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C23H18FN3O5S/c1-27(19-7-3-2-4-8-19)33(29,30)20-9-5-6-17(14-20)23(28)31-15-21-25-22(26-32-21)16-10-12-18(24)13-11-16/h2-14H,15H2,1H3
InChIKeyCMSFXZVILZDYHK-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.06
Rot. Bonds7

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 27999756) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID27999756
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c1
InChIInChI=1S/C23H18FN3O5S/c1-27(19-7-3-2-4-8-19)33(29,30)20-9-5-6-17(14-20)23(28)31-15-21-25-22(26-32-21)16-10-12-18(24)13-11-16/h2-14H,15H2,1H3
InChIKeyCMSFXZVILZDYHK-UHFFFAOYSA-N
XLogP4.06
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

1-(2-Fluorophenyl)-4-[3-(3-phenyl-1,2,4-oxadiazol-5-YL)benzenesulfonyl]piperazine
CID 50839152
(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2473124
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 4880755
(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976478
[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 8113006
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylamino)benzoate
CID 8130813
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8130892
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfonylbenzoate
CID 8219664
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 8220636
(3-Phenyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 8249033
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidobenzoate
CID 8274694
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methylsulfamoyl)benzoate
CID 8277150

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate (CID 27999756) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)c1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is CMSFXZVILZDYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c1-27(19-7-3-2-4-8-19)33(29,30)20-9-5-6-17(14-20)23(28)31-15-21-25-22(26-32-21)16-10-12-18(24)13-11-16/h2-14H,15H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 467.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 27999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).