4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C19H30ClN3O2S — CID 74450970

IUPAC4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCCN(CC)CC1CN2CCC1CC2CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H30ClN3O2S/c1-3-22(4-2)13-16-14-23-10-9-15(16)11-18(23)12-21-26(24,25)19-7-5-17(20)6-8-19/h5-8,15-16,18,21H,3-4,9-14H2,1-2H3
InChIKeyUDEYGQNMOXDLQC-UHFFFAOYSA-N
MW399.99 g/mol
LogP2.67
Rot. Bonds8

About 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 74450970) has the molecular formula C19H30ClN3O2S and a molecular weight of 399.99 g/mol. Its IUPAC name is 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID74450970
Molecular FormulaC19H30ClN3O2S
Molecular Weight399.99 g/mol
Exact Mass399.17
IUPAC Name4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCCN(CC)CC1CN2CCC1CC2CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H30ClN3O2S/c1-3-22(4-2)13-16-14-23-10-9-15(16)11-18(23)12-21-26(24,25)19-7-5-17(20)6-8-19/h5-8,15-16,18,21H,3-4,9-14H2,1-2H3
InChIKeyUDEYGQNMOXDLQC-UHFFFAOYSA-N
XLogP2.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.99
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 163132472
4-chloro-N-[[(2R,4S,5R)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162904705
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-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 28991241
N-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 40780052
4-chloro-N-[[(2R,4S,5R)-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162803970
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
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 73149159
4-methoxy-N-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74736140
4-methoxy-N-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 40779920

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 74450970) is 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is CCN(CC)CC1CN2CCC1CC2CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is UDEYGQNMOXDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O2S/c1-3-22(4-2)13-16-14-23-10-9-15(16)11-18(23)12-21-26(24,25)19-7-5-17(20)6-8-19/h5-8,15-16,18,21H,3-4,9-14H2,1-2H3.
What are the key properties of 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 399.99 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 74450970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).