3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

C22H25N3O3S — CID 53206258

IUPAC3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-14-7-5-8-18(13-14)21-23-22(28-24-21)19-9-6-10-25(19)29(26,27)20-16(3)11-15(2)12-17(20)4/h5,7-8,11-13,19H,6,9-10H2,1-4H3
InChIKeyKORXZECGTXRXFS-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.50
Rot. Bonds4

About 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 53206258) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID53206258
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cccc(-c2noc(C3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)n2)c1
InChIInChI=1S/C22H25N3O3S/c1-14-7-5-8-18(13-14)21-23-22(28-24-21)19-9-6-10-25(19)29(26,27)20-16(3)11-15(2)12-17(20)4/h5,7-8,11-13,19H,6,9-10H2,1-4H3
InChIKeyKORXZECGTXRXFS-UHFFFAOYSA-N
XLogP4.50
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
5-[(2S)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 95116778
3-(3-methylphenyl)-5-[(2R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116774
3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564332
3-(3-methylphenyl)-5-(1-quinolin-8-ylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 42761038
3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564727
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 3324124
3-(4-chlorophenyl)-5-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206234
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
2-methyl-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 42765155

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 53206258) is 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1cccc(-c2noc(C3CCCN3S(=O)(=O)c3c(C)cc(C)cc3C)n2)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is KORXZECGTXRXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-7-5-8-18(13-14)21-23-22(28-24-21)19-9-6-10-25(19)29(26,27)20-16(3)11-15(2)12-17(20)4/h5,7-8,11-13,19H,6,9-10H2,1-4H3.
What are the key properties of 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 411.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53206258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).