1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate

C26H25N3O5S — CID 55485001

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OC(C)c2nnc(-c3ccccc3)o2)c(C)c1
InChIInChI=1S/C26H25N3O5S/c1-16-14-17(2)23(18(3)15-16)35(31,32)29-22-13-9-8-12-21(22)26(30)33-19(4)24-27-28-25(34-24)20-10-6-5-7-11-20/h5-15,19,29H,1-4H3
InChIKeyQJORMARZDQSIES-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.38
Rot. Bonds7

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate (PubChem CID 55485001) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
PubChem CID55485001
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OC(C)c2nnc(-c3ccccc3)o2)c(C)c1
InChIInChI=1S/C26H25N3O5S/c1-16-14-17(2)23(18(3)15-16)35(31,32)29-22-13-9-8-12-21(22)26(30)33-19(4)24-27-28-25(34-24)20-10-6-5-7-11-20/h5-15,19,29H,1-4H3
InChIKeyQJORMARZDQSIES-UHFFFAOYSA-N
XLogP5.38
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7604450
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 7744895
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-methyl-5-sulfamoylbenzoate
CID 55386289
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8939044
[(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-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7604513
2,4,6-trimethyl-N-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710987
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-nitrobenzoate
CID 18169520

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate (CID 55485001) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate is Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OC(C)c2nnc(-c3ccccc3)o2)c(C)c1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The InChIKey is QJORMARZDQSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16-14-17(2)23(18(3)15-16)35(31,32)29-22-13-9-8-12-21(22)26(30)33-19(4)24-27-28-25(34-24)20-10-6-5-7-11-20/h5-15,19,29H,1-4H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate has a molecular weight of 491.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55485001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).