4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C20H33ClN4O2S — CID 163132472

IUPAC4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN4O2S/c1-23(2)10-11-24(3)14-17-15-25-9-8-16(17)12-19(25)13-22-28(26,27)20-6-4-18(21)5-7-20/h4-7,16-17,19,22H,8-15H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyGQZAQTUBBVMTCU-YQVWRLOYSA-N
MW429.03 g/mol
LogP1.82
Rot. Bonds9

About 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 163132472) has the molecular formula C20H33ClN4O2S and a molecular weight of 429.03 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID163132472
Molecular FormulaC20H33ClN4O2S
Molecular Weight429.03 g/mol
Exact Mass428.20
IUPAC Name4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN4O2S/c1-23(2)10-11-24(3)14-17-15-25-9-8-16(17)12-19(25)13-22-28(26,27)20-6-4-18(21)5-7-20/h4-7,16-17,19,22H,8-15H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyGQZAQTUBBVMTCU-YQVWRLOYSA-N
XLogP1.82
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.03
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-chloro-N-[[5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450970
N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 44716371
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-[[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
N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 44716367
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-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779620
N-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450980
N-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 163157283
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 163132472) is 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is GQZAQTUBBVMTCU-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H33ClN4O2S/c1-23(2)10-11-24(3)14-17-15-25-9-8-16(17)12-19(25)13-22-28(26,27)20-6-4-18(21)5-7-20/h4-7,16-17,19,22H,8-15H2,1-3H3/t16-,17+,19+/m0/s1.
What are the key properties of 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 429.03 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 163132472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).