[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate

C18H16BrN3O5S — CID 27876160

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)c1
InChIInChI=1S/C18H16BrN3O5S/c1-22(2)28(24,25)15-8-4-6-13(10-15)18(23)26-11-16-20-17(21-27-16)12-5-3-7-14(19)9-12/h3-10H,11H2,1-2H3
InChIKeyBDRDLGRJTQWKNU-UHFFFAOYSA-N
MW466.31 g/mol
LogP3.11
Rot. Bonds6

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate (PubChem CID 27876160) has the molecular formula C18H16BrN3O5S and a molecular weight of 466.31 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
PubChem CID27876160
Molecular FormulaC18H16BrN3O5S
Molecular Weight466.31 g/mol
Exact Mass465.00
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)c1
InChIInChI=1S/C18H16BrN3O5S/c1-22(2)28(24,25)15-8-4-6-13(10-15)18(23)26-11-16-20-17(21-27-16)12-5-3-7-14(19)9-12/h3-10H,11H2,1-2H3
InChIKeyBDRDLGRJTQWKNU-UHFFFAOYSA-N
XLogP3.11
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16565180
(5-methyl-1,2-oxazol-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 8865947
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
CID 33106792
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 46428165
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 55392050
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate (CID 27876160) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)c1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate?
The InChIKey is BDRDLGRJTQWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O5S/c1-22(2)28(24,25)15-8-4-6-13(10-15)18(23)26-11-16-20-17(21-27-16)12-5-3-7-14(19)9-12/h3-10H,11H2,1-2H3.
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate has a molecular weight of 466.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 27876160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).