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

C12H14BrNO3S — CID 80602182

IUPAC2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC1O2)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3S/c13-9-3-1-2-4-12(9)18(15,16)14-10-7-8-5-6-11(10)17-8/h1-4,8,10-11,14H,5-7H2
InChIKeyCGHBNMXRCFUKDM-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.05
Rot. Bonds3

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

2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80602182) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80602182
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CCC1O2)c1ccccc1Br
InChIInChI=1S/C12H14BrNO3S/c13-9-3-1-2-4-12(9)18(15,16)14-10-7-8-5-6-11(10)17-8/h1-4,8,10-11,14H,5-7H2
InChIKeyCGHBNMXRCFUKDM-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715756
2-(methylaminomethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106072868
4-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80601792
2-amino-5-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106491942
5-bromo-2-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80602276
5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
5-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 80714938
5-amino-2-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80721138
2-chloro-6-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 75478592
2-[(cyclopropylamino)methyl]-N-(7-oxabicyclo[2.2.1]heptan-2-yl)thiophene-3-sulfonamide
CID 106072832
6-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridine-3-sulfonamide
CID 80601602
2-fluoro-5-(methylaminomethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106072741

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80602182) is 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is O=S(=O)(NC1CC2CCC1O2)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is CGHBNMXRCFUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-9-3-1-2-4-12(9)18(15,16)14-10-7-8-5-6-11(10)17-8/h1-4,8,10-11,14H,5-7H2.
What are the key properties of 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 332.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80602182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).