[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate

C16H21N3O5S — CID 55533746

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCc2nc(CC(C)C)no2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C16H21N3O5S/c1-9(2)5-14-18-15(24-19-14)8-23-16(20)12-6-10(3)11(4)13(7-12)25(17,21)22/h6-7,9H,5,8H2,1-4H3,(H2,17,21,22)
InChIKeyMLCZSVLZERDUNE-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.89
Rot. Bonds6

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

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 55533746) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID55533746
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCc2nc(CC(C)C)no2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C16H21N3O5S/c1-9(2)5-14-18-15(24-19-14)8-23-16(20)12-6-10(3)11(4)13(7-12)25(17,21)22/h6-7,9H,5,8H2,1-4H3,(H2,17,21,22)
InChIKeyMLCZSVLZERDUNE-UHFFFAOYSA-N
XLogP1.89
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylfuran-2-carboxylate
CID 55643888
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
CID 55522592
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 24631222
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 40767798
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 36834987
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55533824
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55522681

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate (CID 55533746) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OCc2nc(CC(C)C)no2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is MLCZSVLZERDUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-9(2)5-14-18-15(24-19-14)8-23-16(20)12-6-10(3)11(4)13(7-12)25(17,21)22/h6-7,9H,5,8H2,1-4H3,(H2,17,21,22).
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 367.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 55533746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).