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

C21H23N3O5S — CID 55630018

IUPAC1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)OC(C)c2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H23N3O5S/c1-13(2)19-22-20(29-23-19)15(4)28-21(25)16-9-11-17(12-10-16)30(26,27)24-18-8-6-5-7-14(18)3/h5-13,15,24H,1-4H3
InChIKeyLLXQDWQJPJWRHJ-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.22
Rot. Bonds7

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

1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate (PubChem CID 55630018) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate
PubChem CID55630018
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)OC(C)c2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H23N3O5S/c1-13(2)19-22-20(29-23-19)15(4)28-21(25)16-9-11-17(12-10-16)30(26,27)24-18-8-6-5-7-14(18)3/h5-13,15,24H,1-4H3
InChIKeyLLXQDWQJPJWRHJ-UHFFFAOYSA-N
XLogP4.22
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(2-methylphenyl)sulfamoyl]-N-[(2S)-2-phenylpropyl]benzamide
CID 9164348
N-(2-methylphenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9342166
2-[2-[4-[(2-methylphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 9305972
4-[(2-methylphenyl)sulfamoyl]-N-[2-(2-methylpropyl)pyrazol-3-yl]benzamide
CID 35441791
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55554140
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46528826
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55530797
N-methyl-4-[(2-methylphenyl)sulfamoyl]-N-(1-pyridin-4-ylethyl)benzamide
CID 60571008
N-methyl-4-[(2-methylphenyl)sulfamoyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9305406
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 55561483
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
CID 55629987
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-[(2-chlorophenyl)sulfamoyl]benzoate
CID 8644902

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate (CID 55630018) is 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate is Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)OC(C)c2nc(C(C)C)no2)cc1.
What is the InChIKey of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate?
The InChIKey is LLXQDWQJPJWRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-13(2)19-22-20(29-23-19)15(4)28-21(25)16-9-11-17(12-10-16)30(26,27)24-18-8-6-5-7-14(18)3/h5-13,15,24H,1-4H3.
What are the key properties of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate?
1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate has a molecular weight of 429.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl 4-[(2-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 55630018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).