[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate

C21H21N3O7S — CID 55476079

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)n2)c(OC)c1
InChIInChI=1S/C21H21N3O7S/c1-28-15-8-9-17(18(11-15)29-2)20-22-19(31-23-20)12-30-21(25)13-4-3-5-16(10-13)32(26,27)24-14-6-7-14/h3-5,8-11,14,24H,6-7,12H2,1-2H3
InChIKeyPTKVTFMWGFYOMY-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.55
Rot. Bonds9

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

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 55476079) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
PubChem CID55476079
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)n2)c(OC)c1
InChIInChI=1S/C21H21N3O7S/c1-28-15-8-9-17(18(11-15)29-2)20-22-19(31-23-20)12-30-21(25)13-4-3-5-16(10-13)32(26,27)24-14-6-7-14/h3-5,8-11,14,24H,6-7,12H2,1-2H3
InChIKeyPTKVTFMWGFYOMY-UHFFFAOYSA-N
XLogP2.55
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 55392679
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 55392050
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535324
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55392134
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl thiophene-2-carboxylate
CID 9417998
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538
3-(cyclopropylsulfamoyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 18189816
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55391584

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate (CID 55476079) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate is COc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is PTKVTFMWGFYOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-28-15-8-9-17(18(11-15)29-2)20-22-19(31-23-20)12-30-21(25)13-4-3-5-16(10-13)32(26,27)24-14-6-7-14/h3-5,8-11,14,24H,6-7,12H2,1-2H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 459.48 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 55476079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).