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

C17H16BrN3O3S2 — CID 95116742

IUPAC5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)n1
InChIInChI=1S/C17H16BrN3O3S2/c1-11-5-2-3-6-12(11)16-19-17(24-20-16)13-7-4-10-21(13)26(22,23)15-9-8-14(18)25-15/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m1/s1
InChIKeyHTTLOACQASKIQT-CYBMUJFWSA-N
MW454.37 g/mol
LogP4.39
Rot. Bonds4

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

5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 95116742) 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-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID95116742
Molecular FormulaC17H16BrN3O3S2
Molecular Weight454.37 g/mol
Exact Mass452.98
IUPAC Name5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)n1
InChIInChI=1S/C17H16BrN3O3S2/c1-11-5-2-3-6-12(11)16-19-17(24-20-16)13-7-4-10-21(13)26(22,23)15-9-8-14(18)25-15/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m1/s1
InChIKeyHTTLOACQASKIQT-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-[(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
N-[2-chloro-4-[(2R)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 95116760
4-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-5-ethyl-3-methyl-1,2-oxazole
CID 46366420
3-(2-chlorophenyl)-5-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 3758767
3-methyl-N-[4-[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylphenyl]butanamide
CID 95116763
(2S)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 94080774
5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-cyclopropyl-1,2,4-oxadiazole
CID 90564742
3-(1,3-benzodioxol-5-yl)-5-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 155954340
2-(3-bromophenyl)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine
CID 63422446
3-(2-methylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99130325

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 95116742) is 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc([C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)n1.
What is the InChIKey of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is HTTLOACQASKIQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16BrN3O3S2/c1-11-5-2-3-6-12(11)16-19-17(24-20-16)13-7-4-10-21(13)26(22,23)15-9-8-14(18)25-15/h2-3,5-6,8-9,13H,4,7,10H2,1H3/t13-/m1/s1.
What are the key properties of 5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(2-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-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95116742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).