5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline

C11H12BrN3O3S — CID 116632791

IUPAC5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(c1noc(-c2ccc(Br)cc2N)n1)S(C)(=O)=O
InChIInChI=1S/C11H12BrN3O3S/c1-6(19(2,16)17)10-14-11(18-15-10)8-4-3-7(12)5-9(8)13/h3-6H,13H2,1-2H3
InChIKeyGJNAFYNOYNOSHE-UHFFFAOYSA-N
MW346.21 g/mol
LogP2.19
Rot. Bonds3

About 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline

5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116632791) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116632791
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(c1noc(-c2ccc(Br)cc2N)n1)S(C)(=O)=O
InChIInChI=1S/C11H12BrN3O3S/c1-6(19(2,16)17)10-14-11(18-15-10)8-4-3-7(12)5-9(8)13/h3-6H,13H2,1-2H3
InChIKeyGJNAFYNOYNOSHE-UHFFFAOYSA-N
XLogP2.19
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632760
4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632637
5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747
5-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790013
2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136955102
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63890406
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
3-(1-chloroethyl)-5-(2,4-dibromophenyl)-1,2,4-oxadiazole
CID 107939307
N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632658
2-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751281
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325188

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116632791) is 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is CC(c1noc(-c2ccc(Br)cc2N)n1)S(C)(=O)=O.
What is the InChIKey of 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GJNAFYNOYNOSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c1-6(19(2,16)17)10-14-11(18-15-10)8-4-3-7(12)5-9(8)13/h3-6H,13H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 346.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116632791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).