3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide

C13H13BrN4O5S — CID 86902081

IUPAC3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide
SMILESCc1nc(C2(NS(=O)(=O)c3cc(Br)cc([N+](=O)[O-])c3)CCC2)no1
InChIInChI=1S/C13H13BrN4O5S/c1-8-15-12(16-23-8)13(3-2-4-13)17-24(21,22)11-6-9(14)5-10(7-11)18(19)20/h5-7,17H,2-4H2,1H3
InChIKeyQIHZCUCDWJTKOP-UHFFFAOYSA-N
MW417.24 g/mol
LogP2.41
Rot. Bonds5

About 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide

3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide (PubChem CID 86902081) has the molecular formula C13H13BrN4O5S and a molecular weight of 417.24 g/mol. Its IUPAC name is 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide
PubChem CID86902081
Molecular FormulaC13H13BrN4O5S
Molecular Weight417.24 g/mol
Exact Mass415.98
IUPAC Name3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide
SMILESCc1nc(C2(NS(=O)(=O)c3cc(Br)cc([N+](=O)[O-])c3)CCC2)no1
InChIInChI=1S/C13H13BrN4O5S/c1-8-15-12(16-23-8)13(3-2-4-13)17-24(21,22)11-6-9(14)5-10(7-11)18(19)20/h5-7,17H,2-4H2,1H3
InChIKeyQIHZCUCDWJTKOP-UHFFFAOYSA-N
XLogP2.41
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]methanesulfonamide
CID 47180721
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]propane-1-sulfonamide
CID 47405513
1-(3,5-dichlorophenyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]methanesulfonamide
CID 71852262
N-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-4-methylbenzenesulfonamide
CID 99818745
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 103598328
1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852472
cis-(1R,2S)-2-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]cyclohexane-1-sulfonamide
CID 154810650
2-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55538923
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]benzamide
CID 60559986
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-methylsulfonylbenzamide
CID 55528264
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
CID 55622006

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide (CID 86902081) is 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide is Cc1nc(C2(NS(=O)(=O)c3cc(Br)cc([N+](=O)[O-])c3)CCC2)no1.
What is the InChIKey of 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide?
The InChIKey is QIHZCUCDWJTKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O5S/c1-8-15-12(16-23-8)13(3-2-4-13)17-24(21,22)11-6-9(14)5-10(7-11)18(19)20/h5-7,17H,2-4H2,1H3.
What are the key properties of 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide?
3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide has a molecular weight of 417.24 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 86902081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).