1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C13H14BrN3O3S — CID 120859044

IUPAC1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCS(=O)(=O)c1ccc(Br)c(-c2nc(C3(N)CCC3)no2)c1
InChIInChI=1S/C13H14BrN3O3S/c1-21(18,19)8-3-4-10(14)9(7-8)11-16-12(17-20-11)13(15)5-2-6-13/h3-4,7H,2,5-6,15H2,1H3
InChIKeyQYRVKYNKPFZRFT-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.24
Rot. Bonds3

About 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859044) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859044
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCS(=O)(=O)c1ccc(Br)c(-c2nc(C3(N)CCC3)no2)c1
InChIInChI=1S/C13H14BrN3O3S/c1-21(18,19)8-3-4-10(14)9(7-8)11-16-12(17-20-11)13(15)5-2-6-13/h3-4,7H,2,5-6,15H2,1H3
InChIKeyQYRVKYNKPFZRFT-UHFFFAOYSA-N
XLogP2.24
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298
1-[5-(3-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850184
1-[5-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860179
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 120858671
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-4-methylbenzenesulfonamide;hydrochloride
CID 120858541
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120854564
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863340
1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852472
5-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbenzenesulfonamide;hydrochloride
CID 120862085
4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)benzenesulfonamide
CID 120863292
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 120862484
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859044) is 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is CS(=O)(=O)c1ccc(Br)c(-c2nc(C3(N)CCC3)no2)c1.
What is the InChIKey of 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is QYRVKYNKPFZRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-21(18,19)8-3-4-10(14)9(7-8)11-16-12(17-20-11)13(15)5-2-6-13/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 372.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).