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

C21H17N3O6S2 — CID 43039120

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C21H17N3O6S2/c1-28-17-9-3-2-8-16(17)24-32(26,27)15-7-4-6-14(12-15)21(25)29-13-19-22-20(23-30-19)18-10-5-11-31-18/h2-12,24H,13H2,1H3
InChIKeyIOOQXUDQGZMFMC-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.96
Rot. Bonds8

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

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 43039120) has the molecular formula C21H17N3O6S2 and a molecular weight of 471.52 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
PubChem CID43039120
Molecular FormulaC21H17N3O6S2
Molecular Weight471.52 g/mol
Exact Mass471.06
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C21H17N3O6S2/c1-28-17-9-3-2-8-16(17)24-32(26,27)15-7-4-6-14(12-15)21(25)29-13-19-22-20(23-30-19)18-10-5-11-31-18/h2-12,24H,13H2,1H3
InChIKeyIOOQXUDQGZMFMC-UHFFFAOYSA-N
XLogP3.96
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563945
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 55356009
methyl 3-[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]oxymethyl]benzoate
CID 30768646
3-fluoro-4-methoxy-N-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzenesulfonamide
CID 90563985
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55476538
(4-carbamoylphenyl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43039121
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 46805218
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30767092
N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 24513677
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 55476079
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43012374

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate (CID 43039120) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate is COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is IOOQXUDQGZMFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S2/c1-28-17-9-3-2-8-16(17)24-32(26,27)15-7-4-6-14(12-15)21(25)29-13-19-22-20(23-30-19)18-10-5-11-31-18/h2-12,24H,13H2,1H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 471.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 43039120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).