5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole

C22H17BrN2O4S — CID 50819687

IUPAC5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN2O4S/c23-18-8-12-20(13-9-18)30(26,27)15-21-24-22(25-29-21)17-6-10-19(11-7-17)28-14-16-4-2-1-3-5-16/h1-13H,14-15H2
InChIKeyNOUPGLLMMPVSIV-UHFFFAOYSA-N
MW485.36 g/mol
LogP5.05
Rot. Bonds7

About 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole

5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 50819687) has the molecular formula C22H17BrN2O4S and a molecular weight of 485.36 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
PubChem CID50819687
Molecular FormulaC22H17BrN2O4S
Molecular Weight485.36 g/mol
Exact Mass484.01
IUPAC Name5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1)c1ccc(Br)cc1
InChIInChI=1S/C22H17BrN2O4S/c23-18-8-12-20(13-9-18)30(26,27)15-21-24-22(25-29-21)17-6-10-19(11-7-17)28-14-16-4-2-1-3-5-16/h1-13H,14-15H2
InChIKeyNOUPGLLMMPVSIV-UHFFFAOYSA-N
XLogP5.05
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008072
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
3-(4-phenylmethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 46923435
4-[4-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 46329228
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003
5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 50819724
3-(4-phenylmethoxyphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 6464068
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63746874
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008157
4-bromo-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 3334756
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 9034807
5-[(4-bromophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7894242

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole (CID 50819687) is 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole is O=S(=O)(Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1)c1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NOUPGLLMMPVSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4S/c23-18-8-12-20(13-9-18)30(26,27)15-21-24-22(25-29-21)17-6-10-19(11-7-17)28-14-16-4-2-1-3-5-16/h1-13H,14-15H2.
What are the key properties of 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole?
5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 485.36 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfonylmethyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50819687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).