2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C12H14BrFN2O3S — CID 106491942

IUPAC2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNc1cc(F)c(Br)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H14BrFN2O3S/c13-7-4-12(9(15)5-8(7)14)20(17,18)16-10-3-6-1-2-11(10)19-6/h4-6,10-11,16H,1-3,15H2
InChIKeyXQRKSADFHCJLOY-UHFFFAOYSA-N
MW365.22 g/mol
LogP1.77
Rot. Bonds3

About 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 106491942) has the molecular formula C12H14BrFN2O3S and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID106491942
Molecular FormulaC12H14BrFN2O3S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNc1cc(F)c(Br)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H14BrFN2O3S/c13-7-4-12(9(15)5-8(7)14)20(17,18)16-10-3-6-1-2-11(10)19-6/h4-6,10-11,16H,1-3,15H2
InChIKeyXQRKSADFHCJLOY-UHFFFAOYSA-N
XLogP1.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715756
3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 116792031
2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602182
2-amino-5-bromo-4-fluoro-N-(2-methylcycloheptyl)benzenesulfonamide
CID 106491879
5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
2-amino-5-bromo-N-(2,3-dimethylcyclohexyl)-4-fluorobenzenesulfonamide
CID 106491289
5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80721138
2-amino-5-bromo-4-fluoro-N-(thiolan-3-yl)benzenesulfonamide
CID 106492192
2-fluoro-5-(methylaminomethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106072741
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763
2-amino-5-bromo-4-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106492099
5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 80714938

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 106491942) is 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is Nc1cc(F)c(Br)cc1S(=O)(=O)NC1CC2CCC1O2.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is XQRKSADFHCJLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3S/c13-7-4-12(9(15)5-8(7)14)20(17,18)16-10-3-6-1-2-11(10)19-6/h4-6,10-11,16H,1-3,15H2.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 365.22 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106491942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).