[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate

C22H19N3O6S2 — CID 55476538

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)n2)c1
InChIInChI=1S/C22H19N3O6S2/c1-29-17-7-2-5-15(11-17)21-24-20(31-25-21)14-30-22(26)16-6-3-9-19(12-16)33(27,28)23-13-18-8-4-10-32-18/h2-12,23H,13-14H2,1H3
InChIKeyZSZASDDKZDYVMV-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.64
Rot. Bonds9

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate (PubChem CID 55476538) has the molecular formula C22H19N3O6S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
PubChem CID55476538
Molecular FormulaC22H19N3O6S2
Molecular Weight485.54 g/mol
Exact Mass485.07
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCOc1cccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)n2)c1
InChIInChI=1S/C22H19N3O6S2/c1-29-17-7-2-5-15(11-17)21-24-20(31-25-21)14-30-22(26)16-6-3-9-19(12-16)33(27,28)23-13-18-8-4-10-32-18/h2-12,23H,13-14H2,1H3
InChIKeyZSZASDDKZDYVMV-UHFFFAOYSA-N
XLogP3.64
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(methylsulfamoyl)benzamide
CID 100623554
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43039120
methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
CID 94008888
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 53095647
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethylbenzenesulfonamide
CID 110323025
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]benzoic acid
CID 110610672
N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-thiophen-2-ylacetamide
CID 110324143
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312165
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927578

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate (CID 55476538) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate is COc1cccc(-c2noc(COC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The InChIKey is ZSZASDDKZDYVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S2/c1-29-17-7-2-5-15(11-17)21-24-20(31-25-21)14-30-22(26)16-6-3-9-19(12-16)33(27,28)23-13-18-8-4-10-32-18/h2-12,23H,13-14H2,1H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate has a molecular weight of 485.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55476538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).