[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate

C20H21N3O5S — CID 40767798

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3ccc(C(C)C)cc3)no2)cc1S(N)(=O)=O
InChIInChI=1S/C20H21N3O5S/c1-12(2)14-6-8-15(9-7-14)19-22-18(28-23-19)11-27-20(24)16-5-4-13(3)17(10-16)29(21,25)26/h4-10,12H,11H2,1-3H3,(H2,21,25,26)
InChIKeyVBBOCASGDVTEHC-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.17
Rot. Bonds6

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate (PubChem CID 40767798) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
PubChem CID40767798
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
SMILESCc1ccc(C(=O)OCc2nc(-c3ccc(C(C)C)cc3)no2)cc1S(N)(=O)=O
InChIInChI=1S/C20H21N3O5S/c1-12(2)14-6-8-15(9-7-14)19-22-18(28-23-19)11-27-20(24)16-5-4-13(3)17(10-16)29(21,25)26/h4-10,12H,11H2,1-3H3,(H2,21,25,26)
InChIKeyVBBOCASGDVTEHC-UHFFFAOYSA-N
XLogP3.17
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indazole-6-carboxylate
CID 33060656
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8566416
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 8586824
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535324
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55647434
[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
CID 55737609
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 55568642
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 30179542
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 8522473
ethyl 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475467
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55500404

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate (CID 40767798) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OCc2nc(-c3ccc(C(C)C)cc3)no2)cc1S(N)(=O)=O.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate?
The InChIKey is VBBOCASGDVTEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12(2)14-6-8-15(9-7-14)19-22-18(28-23-19)11-27-20(24)16-5-4-13(3)17(10-16)29(21,25)26/h4-10,12H,11H2,1-3H3,(H2,21,25,26).
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate has a molecular weight of 415.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 40767798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).