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

C11H20N2O2S — CID 73149153

IUPACN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
SMILESC=CC1CN2CCC1CC2CNS(C)(=O)=O
InChIInChI=1S/C11H20N2O2S/c1-3-9-8-13-5-4-10(9)6-11(13)7-12-16(2,14)15/h3,9-12H,1,4-8H2,2H3
InChIKeyTUONZRHSLDEGLW-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.43
Rot. Bonds4

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

N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide (PubChem CID 73149153) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
PubChem CID73149153
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC NameN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
SMILESC=CC1CN2CCC1CC2CNS(C)(=O)=O
InChIInChI=1S/C11H20N2O2S/c1-3-9-8-13-5-4-10(9)6-11(13)7-12-16(2,14)15/h3,9-12H,1,4-8H2,2H3
InChIKeyTUONZRHSLDEGLW-UHFFFAOYSA-N
XLogP0.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.43
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]benzenesulfonamide
CID 73149157
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
[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 71311191
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 15907576
5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 11943388
2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 73149452
(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
CID 15907589
2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile
CID 15907587
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 11943530
1-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 163017928

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide (CID 73149153) is N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide is C=CC1CN2CCC1CC2CNS(C)(=O)=O.
What is the InChIKey of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide?
The InChIKey is TUONZRHSLDEGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-9-8-13-5-4-10(9)6-11(13)7-12-16(2,14)15/h3,9-12H,1,4-8H2,2H3.
What are the key properties of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide?
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide has a molecular weight of 244.36 g/mol, XLogP of 0.43, 4 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]methanesulfonamide is sourced from PubChem (CID 73149153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).