N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide

C17H24N2O2S — CID 73149159

IUPACN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESC=CC1CN2CCC1CC2CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24N2O2S/c1-3-14-12-19-9-8-15(14)10-16(19)11-18-22(20,21)17-6-4-13(2)5-7-17/h3-7,14-16,18H,1,8-12H2,2H3
InChIKeyZSBKIZWXTFUJDZ-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.17
Rot. Bonds5

About N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide

N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 73149159) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID73149159
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESC=CC1CN2CCC1CC2CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24N2O2S/c1-3-14-12-19-9-8-15(14)10-16(19)11-18-22(20,21)17-6-4-13(2)5-7-17/h3-7,14-16,18H,1,8-12H2,2H3
InChIKeyZSBKIZWXTFUJDZ-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide 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

N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157
N-[4-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162962594
(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
CID 15907589
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
4-methyl-N-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 28991241
N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162797012
N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162888975
4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 28991182
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450970

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide (CID 73149159) is N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide is C=CC1CN2CCC1CC2CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is ZSBKIZWXTFUJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-14-12-19-9-8-15(14)10-16(19)11-18-22(20,21)17-6-4-13(2)5-7-17/h3-7,14-16,18H,1,8-12H2,2H3.
What are the key properties of N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide?
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 320.46 g/mol, XLogP of 2.17, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 73149159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).