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

C18H23N3O3S — CID 90564727

IUPAC3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2c2nc(C3CC3)no2)c(C)c1
InChIInChI=1S/C18H23N3O3S/c1-11-9-12(2)16(13(3)10-11)25(22,23)21-8-4-5-15(21)18-19-17(20-24-18)14-6-7-14/h9-10,14-15H,4-8H2,1-3H3
InChIKeyXWOURSBGNLNELS-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.40
Rot. Bonds4

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

3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 90564727) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID90564727
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2c2nc(C3CC3)no2)c(C)c1
InChIInChI=1S/C18H23N3O3S/c1-11-9-12(2)16(13(3)10-11)25(22,23)21-8-4-5-15(21)18-19-17(20-24-18)14-6-7-14/h9-10,14-15H,4-8H2,1-3H3
InChIKeyXWOURSBGNLNELS-UHFFFAOYSA-N
XLogP3.40
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564332
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
3-cyclopropyl-5-[1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564730
3,5-dimethyl-4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 46366323
3-ethyl-5-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92894114
5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-cyclopropyl-1,2,4-oxadiazole
CID 90564742
5-propyl-3-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92893936
methyl 3-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 90564783
5-[1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 90564377
3-(4-chlorophenyl)-5-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206234
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071706
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 90564727) is 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1cc(C)c(S(=O)(=O)N2CCCC2c2nc(C3CC3)no2)c(C)c1.
What is the InChIKey of 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is XWOURSBGNLNELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-9-12(2)16(13(3)10-11)25(22,23)21-8-4-5-15(21)18-19-17(20-24-18)14-6-7-14/h9-10,14-15H,4-8H2,1-3H3.
What are the key properties of 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 361.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90564727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).