N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide

C16H22N2O2S — CID 73149157

IUPACN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
SMILESC=CC1CN2CCC1CC2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-2-13-12-18-9-8-14(13)10-15(18)11-17-21(19,20)16-6-4-3-5-7-16/h2-7,13-15,17H,1,8-12H2
InChIKeyHAINWBHVXPCFIH-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.86
Rot. Bonds5

About N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide

N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide (PubChem CID 73149157) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
PubChem CID73149157
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
SMILESC=CC1CN2CCC1CC2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O2S/c1-2-13-12-18-9-8-14(13)10-15(18)11-17-21(19,20)16-6-4-3-5-7-16/h2-7,13-15,17H,1,8-12H2
InChIKeyHAINWBHVXPCFIH-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 73149159
N-[4-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162962594
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
N-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450980
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093
(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
CID 15907589
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 71311191
2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 73149452
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 11943530
N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360421

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide (CID 73149157) is N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide is C=CC1CN2CCC1CC2CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide?
The InChIKey is HAINWBHVXPCFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-13-12-18-9-8-14(13)10-15(18)11-17-21(19,20)16-6-4-3-5-7-16/h2-7,13-15,17H,1,8-12H2.
What are the key properties of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide?
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 73149157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).