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

C23H27N3O6S — CID 55494683

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)n1
InChIInChI=1S/C23H27N3O6S/c1-5-26(6-2)33(28,29)20-14-17(13-12-16(20)4)23(27)31-15-21-24-22(25-32-21)18-10-8-9-11-19(18)30-7-3/h8-14H,5-7,15H2,1-4H3
InChIKeyGWAUFYOJRVFHGQ-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.83
Rot. Bonds10

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

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 55494683) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID55494683
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)n1
InChIInChI=1S/C23H27N3O6S/c1-5-26(6-2)33(28,29)20-14-17(13-12-16(20)4)23(27)31-15-21-24-22(25-32-21)18-10-8-9-11-19(18)30-7-3/h8-14H,5-7,15H2,1-4H3
InChIKeyGWAUFYOJRVFHGQ-UHFFFAOYSA-N
XLogP3.83
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16596407
[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 2-methyl-5-sulfamoylbenzoate
CID 55492426
[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 3-(benzylsulfamoyl)benzoate
CID 16595617
[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 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
[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 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(diethylamino)-5-nitrobenzoate
CID 18268466

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate (CID 55494683) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate is CCOc1ccccc1-c1noc(COC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is GWAUFYOJRVFHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-5-26(6-2)33(28,29)20-14-17(13-12-16(20)4)23(27)31-15-21-24-22(25-32-21)18-10-8-9-11-19(18)30-7-3/h8-14H,5-7,15H2,1-4H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 473.55 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 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 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 55494683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).