[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate

C18H16FN3O6S — CID 18286547

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1
InChIInChI=1S/C18H16FN3O6S/c1-20-29(24,25)13-7-8-15(19)14(9-13)18(23)27-10-16-21-17(22-28-16)11-3-5-12(26-2)6-4-11/h3-9,20H,10H2,1-2H3
InChIKeyYQOODICBXFLEOH-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.15
Rot. Bonds7

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 18286547) has the molecular formula C18H16FN3O6S and a molecular weight of 421.41 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID18286547
Molecular FormulaC18H16FN3O6S
Molecular Weight421.41 g/mol
Exact Mass421.07
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1
InChIInChI=1S/C18H16FN3O6S/c1-20-29(24,25)13-7-8-15(19)14(9-13)18(23)27-10-16-21-17(22-28-16)11-3-5-12(26-2)6-4-11/h3-9,20H,10H2,1-2H3
InChIKeyYQOODICBXFLEOH-UHFFFAOYSA-N
XLogP2.15
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 30272893
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512416
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 30026975
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125497
(5-chloro-2-methoxyphenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125528
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 43025997
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate
CID 16611773

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 18286547) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2nc(-c3ccc(OC)cc3)no2)c1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is YQOODICBXFLEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O6S/c1-20-29(24,25)13-7-8-15(19)14(9-13)18(23)27-10-16-21-17(22-28-16)11-3-5-12(26-2)6-4-11/h3-9,20H,10H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 421.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 18286547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).