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

C25H23N3O6S — CID 16595617

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C25H23N3O6S/c1-2-32-22-14-7-6-13-21(22)24-27-23(34-28-24)17-33-25(29)19-11-8-12-20(15-19)35(30,31)26-16-18-9-4-3-5-10-18/h3-15,26H,2,16-17H2,1H3
InChIKeySOASSFLWQLXNJW-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.97
Rot. Bonds10

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

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate (PubChem CID 16595617) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
PubChem CID16595617
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C25H23N3O6S/c1-2-32-22-14-7-6-13-21(22)24-27-23(34-28-24)17-33-25(29)19-11-8-12-20(15-19)35(30,31)26-16-18-9-4-3-5-10-18/h3-15,26H,2,16-17H2,1H3
InChIKeySOASSFLWQLXNJW-UHFFFAOYSA-N
XLogP3.97
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
[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-(diethylsulfamoyl)-4-methylbenzoate
CID 55494683
[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 2-methoxy-5-sulfamoylbenzoate
CID 16594554
pyridin-2-ylmethyl 3-(benzylsulfamoyl)benzoate
CID 18136103
[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-chloro-5-(diethylsulfamoyl)benzoate
CID 16595713
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
CID 94008888
[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 (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591885

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate (CID 16595617) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate is CCOc1ccccc1-c1noc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate?
The InChIKey is SOASSFLWQLXNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-2-32-22-14-7-6-13-21(22)24-27-23(34-28-24)17-33-25(29)19-11-8-12-20(15-19)35(30,31)26-16-18-9-4-3-5-10-18/h3-15,26H,2,16-17H2,1H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate has a molecular weight of 493.54 g/mol, XLogP of 3.97, 10 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 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 16595617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).