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

C22H25N3O7S — CID 55392050

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)n2)c(OC)c1
InChIInChI=1S/C22H25N3O7S/c1-14(2)25(3)33(27,28)17-8-6-7-15(11-17)22(26)31-13-20-23-21(24-32-20)18-10-9-16(29-4)12-19(18)30-5/h6-12,14H,13H2,1-5H3
InChIKeyBIDYPWIEBJXNDT-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.14
Rot. Bonds9

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

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 55392050) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID55392050
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCOc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)n2)c(OC)c1
InChIInChI=1S/C22H25N3O7S/c1-14(2)25(3)33(27,28)17-8-6-7-15(11-17)22(26)31-13-20-23-21(24-32-20)18-10-9-16(29-4)12-19(18)30-5/h6-12,14H,13H2,1-5H3
InChIKeyBIDYPWIEBJXNDT-UHFFFAOYSA-N
XLogP3.14
TPSA121.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate with MolForge

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 55476079
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 55391584
[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 2-chlorobenzoate
CID 9412608
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 55392679
(4,5-dimethoxy-2-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753719
[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-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzothiophene-2-carboxylate
CID 8835258
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 27876160

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 55392050) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate is COc1ccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is BIDYPWIEBJXNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-14(2)25(3)33(27,28)17-8-6-7-15(11-17)22(26)31-13-20-23-21(24-32-20)18-10-9-16(29-4)12-19(18)30-5/h6-12,14H,13H2,1-5H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 475.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 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-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 55392050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).