N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide

C28H39N3O3S — CID 74451033

IUPACN-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC3CCN2CC3CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N3O3S/c1-34-27-7-9-28(10-8-27)35(32,33)29-19-26-18-24-13-16-31(26)21-25(24)20-30-14-11-23(12-15-30)17-22-5-3-2-4-6-22/h2-10,23-26,29H,11-21H2,1H3
InChIKeyFCRIWTNKOFRRKW-UHFFFAOYSA-N
MW497.71 g/mol
LogP3.64
Rot. Bonds9

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

N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 74451033) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID74451033
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC NameN-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC3CCN2CC3CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N3O3S/c1-34-27-7-9-28(10-8-27)35(32,33)29-19-26-18-24-13-16-31(26)21-25(24)20-30-14-11-23(12-15-30)17-22-5-3-2-4-6-22/h2-10,23-26,29H,11-21H2,1H3
InChIKeyFCRIWTNKOFRRKW-UHFFFAOYSA-N
XLogP3.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162971771
N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162797012
N-[[(2R,4S,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 40780052
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-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 74735909
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
4-methoxy-N-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74736140
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
N-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 162789665
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
1-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 162945546

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide (CID 74451033) is N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CC3CCN2CC3CN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is FCRIWTNKOFRRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-34-27-7-9-28(10-8-27)35(32,33)29-19-26-18-24-13-16-31(26)21-25(24)20-30-14-11-23(12-15-30)17-22-5-3-2-4-6-22/h2-10,23-26,29H,11-21H2,1H3.
What are the key properties of N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 497.71 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 74451033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).