[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate

C19H19N3O6S — CID 55492426

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cc(S(N)(=O)=O)ccc2C)n1
InChIInChI=1S/C19H19N3O6S/c1-3-26-16-7-5-4-6-14(16)18-21-17(28-22-18)11-27-19(23)15-10-13(29(20,24)25)9-8-12(15)2/h4-10H,3,11H2,1-2H3,(H2,20,24,25)
InChIKeySGHAXXKUSDYKPP-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.45
Rot. Bonds7

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate (PubChem CID 55492426) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
PubChem CID55492426
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cc(S(N)(=O)=O)ccc2C)n1
InChIInChI=1S/C19H19N3O6S/c1-3-26-16-7-5-4-6-14(16)18-21-17(28-22-18)11-27-19(23)15-10-13(29(20,24)25)9-8-12(15)2/h4-10H,3,11H2,1-2H3,(H2,20,24,25)
InChIKeySGHAXXKUSDYKPP-UHFFFAOYSA-N
XLogP2.45
TPSA134.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16595713
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 18134974
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55494683
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16597218
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16596407
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 16595617

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate (CID 55492426) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate is CCOc1ccccc1-c1noc(COC(=O)c2cc(S(N)(=O)=O)ccc2C)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate?
The InChIKey is SGHAXXKUSDYKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-3-26-16-7-5-4-6-14(16)18-21-17(28-22-18)11-27-19(23)15-10-13(29(20,24)25)9-8-12(15)2/h4-10H,3,11H2,1-2H3,(H2,20,24,25).
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate has a molecular weight of 417.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 55492426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).