1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate

C19H19N3O5S — CID 43031932

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3cc(S(N)(=O)=O)ccc3C)o2)cc1
InChIInChI=1S/C19H19N3O5S/c1-11-4-7-14(8-5-11)18-22-21-17(27-18)13(3)26-19(23)16-10-15(28(20,24)25)9-6-12(16)2/h4-10,13H,1-3H3,(H2,20,24,25)
InChIKeyHBJCMTWGWSSASA-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.92
Rot. Bonds5

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

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate (PubChem CID 43031932) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate
PubChem CID43031932
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3cc(S(N)(=O)=O)ccc3C)o2)cc1
InChIInChI=1S/C19H19N3O5S/c1-11-4-7-14(8-5-11)18-22-21-17(27-18)13(3)26-19(23)16-10-15(28(20,24)25)9-6-12(16)2/h4-10,13H,1-3H3,(H2,20,24,25)
InChIKeyHBJCMTWGWSSASA-UHFFFAOYSA-N
XLogP2.92
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-methyl-5-sulfamoylbenzoate
CID 55386289
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
CID 51928841
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-methoxy-5-sulfamoylbenzoate
CID 47008849
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-hydroxy-4-methylbenzoate
CID 8548817
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 43050802
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
CID 9417290
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chloro-5-methylsulfonylbenzoate
CID 42894244
[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
CID 51934617
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-fluoro-4-methoxybenzoate
CID 55393598
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-fluoro-4-methoxybenzoate
CID 8837639

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate (CID 43031932) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate is Cc1ccc(-c2nnc(C(C)OC(=O)c3cc(S(N)(=O)=O)ccc3C)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate?
The InChIKey is HBJCMTWGWSSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-11-4-7-14(8-5-11)18-22-21-17(27-18)13(3)26-19(23)16-10-15(28(20,24)25)9-6-12(16)2/h4-10,13H,1-3H3,(H2,20,24,25).
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate has a molecular weight of 401.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 43031932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).