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

C12H15BrN2O3S — CID 80715756

IUPAC4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NC2CC3CCC2O3)c(Br)c1
InChIInChI=1S/C12H15BrN2O3S/c13-9-5-7(14)1-4-12(9)19(16,17)15-10-6-8-2-3-11(10)18-8/h1,4-5,8,10-11,15H,2-3,6,14H2
InChIKeyYXLSIMLGFDQFBN-UHFFFAOYSA-N
MW347.23 g/mol
LogP1.63
Rot. Bonds3

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

4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80715756) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80715756
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NC2CC3CCC2O3)c(Br)c1
InChIInChI=1S/C12H15BrN2O3S/c13-9-5-7(14)1-4-12(9)19(16,17)15-10-6-8-2-3-11(10)18-8/h1,4-5,8,10-11,15H,2-3,6,14H2
InChIKeyYXLSIMLGFDQFBN-UHFFFAOYSA-N
XLogP1.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602182
5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80721138
6-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-indole-3-sulfonamide
CID 80715128
2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106491942
4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80601792
5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 80714938
4-amino-2-bromo-N-(2-methylcyclohexyl)benzenesulfonamide
CID 43256037
5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602276
3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714898
4-amino-2-bromo-N-(cyclopropylmethyl)benzenesulfonamide
CID 43255757
3-amino-4-ethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714763

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80715756) is 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NC2CC3CCC2O3)c(Br)c1.
What is the InChIKey of 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is YXLSIMLGFDQFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-9-5-7(14)1-4-12(9)19(16,17)15-10-6-8-2-3-11(10)18-8/h1,4-5,8,10-11,15H,2-3,6,14H2.
What are the key properties of 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 347.23 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80715756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).