5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C17H16BrN3O3S2 — CID 95116698

IUPAC5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H16BrN3O3S2/c1-11-4-6-12(7-5-11)16-19-17(24-20-16)13-3-2-10-21(13)26(22,23)15-9-8-14(18)25-15/h4-9,13H,2-3,10H2,1H3/t13-/m1/s1
InChIKeyCSJRIAACKJIERP-CYBMUJFWSA-N
MW454.37 g/mol
LogP4.39
Rot. Bonds4

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

5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 95116698) has the molecular formula C17H16BrN3O3S2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID95116698
Molecular FormulaC17H16BrN3O3S2
Molecular Weight454.37 g/mol
Exact Mass452.98
IUPAC Name5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C17H16BrN3O3S2/c1-11-4-6-12(7-5-11)16-19-17(24-20-16)13-3-2-10-21(13)26(22,23)15-9-8-14(18)25-15/h4-9,13H,2-3,10H2,1H3/t13-/m1/s1
InChIKeyCSJRIAACKJIERP-CYBMUJFWSA-N
XLogP4.39
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206215
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 95116742
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
5-[(2S)-1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071714
3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 155954340
4-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 46366420
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
3-(4-chlorophenyl)-5-[1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206234
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 94080774
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 95116698) is 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)n2)cc1.
What is the InChIKey of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is CSJRIAACKJIERP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16BrN3O3S2/c1-11-4-6-12(7-5-11)16-19-17(24-20-16)13-3-2-10-21(13)26(22,23)15-9-8-14(18)25-15/h4-9,13H,2-3,10H2,1H3/t13-/m1/s1.
What are the key properties of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 454.37 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95116698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).