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

C19H19N3O5S — CID 51934617

IUPAC[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1cccc(-c2nnc([C@H](C)OC(=O)c3ccc(C)c(S(N)(=O)=O)c3)o2)c1
InChIInChI=1S/C19H19N3O5S/c1-11-5-4-6-14(9-11)18-22-21-17(27-18)13(3)26-19(23)15-8-7-12(2)16(10-15)28(20,24)25/h4-10,13H,1-3H3,(H2,20,24,25)/t13-/m0/s1
InChIKeyZYPVGEQFEQIRHL-ZDUSSCGKSA-N
MW401.44 g/mol
LogP2.92
Rot. Bonds5

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

[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate (PubChem CID 51934617) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
PubChem CID51934617
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate
SMILESCc1cccc(-c2nnc([C@H](C)OC(=O)c3ccc(C)c(S(N)(=O)=O)c3)o2)c1
InChIInChI=1S/C19H19N3O5S/c1-11-5-4-6-14(9-11)18-22-21-17(27-18)13(3)26-19(23)15-8-7-12(2)16(10-15)28(20,24)25/h4-10,13H,1-3H3,(H2,20,24,25)/t13-/m0/s1
InChIKeyZYPVGEQFEQIRHL-ZDUSSCGKSA-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-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfonylbenzoate
CID 18199257
[(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-methyl-5-sulfamoylbenzoate
CID 55386289
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092376
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18207243
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-5-sulfamoylbenzoate
CID 43031932
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-methyl-3-nitrobenzoate
CID 7629844
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 40795672
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
CID 18169520

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate?
The IUPAC name of [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate (CID 51934617) is [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate.
What is the SMILES notation for [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate?
The canonical SMILES for [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate is Cc1cccc(-c2nnc([C@H](C)OC(=O)c3ccc(C)c(S(N)(=O)=O)c3)o2)c1.
What is the InChIKey of [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate?
The InChIKey is ZYPVGEQFEQIRHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-11-5-4-6-14(9-11)18-22-21-17(27-18)13(3)26-19(23)15-8-7-12(2)16(10-15)28(20,24)25/h4-10,13H,1-3H3,(H2,20,24,25)/t13-/m0/s1.
What are the key properties of [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate?
[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-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 [(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 51934617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).