N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide

C9H16BrNO2S — CID 131113866

IUPACN-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide
SMILESO=S(=O)(CBr)NC1CC2CCC1CC2
InChIInChI=1S/C9H16BrNO2S/c10-6-14(12,13)11-9-5-7-1-3-8(9)4-2-7/h7-9,11H,1-6H2
InChIKeyFBIJMXMZSNCEJW-UHFFFAOYSA-N
MW282.20 g/mol
LogP1.84
Rot. Bonds3

About N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide

N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide (PubChem CID 131113866) has the molecular formula C9H16BrNO2S and a molecular weight of 282.20 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide
PubChem CID131113866
Molecular FormulaC9H16BrNO2S
Molecular Weight282.20 g/mol
Exact Mass281.01
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide
SMILESO=S(=O)(CBr)NC1CC2CCC1CC2
InChIInChI=1S/C9H16BrNO2S/c10-6-14(12,13)11-9-5-7-1-3-8(9)4-2-7/h7-9,11H,1-6H2
InChIKeyFBIJMXMZSNCEJW-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide (CID 131113866) is N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide is O=S(=O)(CBr)NC1CC2CCC1CC2.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide?
The InChIKey is FBIJMXMZSNCEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2S/c10-6-14(12,13)11-9-5-7-1-3-8(9)4-2-7/h7-9,11H,1-6H2.
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide?
N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide has a molecular weight of 282.20 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-1-bromomethanesulfonamide is sourced from PubChem (CID 131113866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).