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

C16H21N3O3S — CID 90564332

IUPAC3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2c2nc(C)no2)c(C)c1
InChIInChI=1S/C16H21N3O3S/c1-10-8-11(2)15(12(3)9-10)23(20,21)19-7-5-6-14(19)16-17-13(4)18-22-16/h8-9,14H,5-7H2,1-4H3
InChIKeyPCSLSCHHPZTZMP-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.83
Rot. Bonds3

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

3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 90564332) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID90564332
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2c2nc(C)no2)c(C)c1
InChIInChI=1S/C16H21N3O3S/c1-10-8-11(2)15(12(3)9-10)23(20,21)19-7-5-6-14(19)16-17-13(4)18-22-16/h8-9,14H,5-7H2,1-4H3
InChIKeyPCSLSCHHPZTZMP-UHFFFAOYSA-N
XLogP2.83
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopropyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564727
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
5-[1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 90564377
3,5-dimethyl-4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 46366323
5-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 56728123
3-ethyl-5-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92894114
3-methyl-5-[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564352
3-methyl-5-[(2S)-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95824618
5-propyl-3-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92893936
3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564387
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 90564332) is 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is Cc1cc(C)c(S(=O)(=O)N2CCCC2c2nc(C)no2)c(C)c1.
What is the InChIKey of 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is PCSLSCHHPZTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10-8-11(2)15(12(3)9-10)23(20,21)19-7-5-6-14(19)16-17-13(4)18-22-16/h8-9,14H,5-7H2,1-4H3.
What are the key properties of 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 335.43 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90564332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).