5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C21H23N3O3S — CID 93071706

IUPAC5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H]3CCCN3S(=O)(=O)c3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-7-10-17(11-8-14)20-22-21(27-23-20)18-5-4-12-24(18)28(25,26)19-13-15(2)6-9-16(19)3/h6-11,13,18H,4-5,12H2,1-3H3/t18-/m0/s1
InChIKeyWQDSEHUTJFCTSO-SFHVURJKSA-N
MW397.50 g/mol
LogP4.19
Rot. Bonds4

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

5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 93071706) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID93071706
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@@H]3CCCN3S(=O)(=O)c3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-7-10-17(11-8-14)20-22-21(27-23-20)18-5-4-12-24(18)28(25,26)19-13-15(2)6-9-16(19)3/h6-11,13,18H,4-5,12H2,1-3H3/t18-/m0/s1
InChIKeyWQDSEHUTJFCTSO-SFHVURJKSA-N
XLogP4.19
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
5-[(2S)-1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071714
N-[2-[(2S)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonyl-4-methylphenyl]acetamide
CID 95116732
3-(4-chlorophenyl)-5-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206234
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
3-(3-methylphenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206258
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 95116698
5-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206215
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098
3-(3-methylphenyl)-5-(1-methylsulfonylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 42765424
5-[(2R)-1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 95116721
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 93071706) is 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@@H]3CCCN3S(=O)(=O)c3cc(C)ccc3C)n2)cc1.
What is the InChIKey of 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is WQDSEHUTJFCTSO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-7-10-17(11-8-14)20-22-21(27-23-20)18-5-4-12-24(18)28(25,26)19-13-15(2)6-9-16(19)3/h6-11,13,18H,4-5,12H2,1-3H3/t18-/m0/s1.
What are the key properties of 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 397.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 93071706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).