3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

C19H18BrN3O4S — CID 5008973

IUPAC3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C19H18BrN3O4S/c1-26-15-8-10-16(11-9-15)28(24,25)23-12-2-3-17(23)19-21-18(22-27-19)13-4-6-14(20)7-5-13/h4-11,17H,2-3,12H2,1H3
InChIKeyYNIPJCDFIFODQD-UHFFFAOYSA-N
MW464.34 g/mol
LogP4.03
Rot. Bonds5

About 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole

3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 5008973) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID5008973
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Name3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C19H18BrN3O4S/c1-26-15-8-10-16(11-9-15)28(24,25)23-12-2-3-17(23)19-21-18(22-27-19)13-4-6-14(20)7-5-13/h4-11,17H,2-3,12H2,1H3
InChIKeyYNIPJCDFIFODQD-UHFFFAOYSA-N
XLogP4.03
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 3930433
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 52515333
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
5-[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206219
3-(4-fluorophenyl)-5-[(2R)-1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071732
3-(4-chlorophenyl)-5-[(2R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 95116737
N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine
CID 118879261
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
5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 8795196
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole (CID 5008973) is 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Br)cc3)no2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is YNIPJCDFIFODQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-26-15-8-10-16(11-9-15)28(24,25)23-12-2-3-17(23)19-21-18(22-27-19)13-4-6-14(20)7-5-13/h4-11,17H,2-3,12H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole?
3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 464.34 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 5008973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).