N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide

C28H39N3O2S — CID 162797012

IUPACN-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N3O2S/c1-22-7-9-28(10-8-22)34(32,33)29-19-27-18-25-13-16-31(27)21-26(25)20-30-14-11-24(12-15-30)17-23-5-3-2-4-6-23/h2-10,24-27,29H,11-21H2,1H3/t25-,26+,27+/m1/s1
InChIKeyBDTXYCDTSCHCQH-PVHODMMVSA-N
MW481.71 g/mol
LogP3.94
Rot. Bonds8

About N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 162797012) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID162797012
Molecular FormulaC28H39N3O2S
Molecular Weight481.71 g/mol
Exact Mass481.28
IUPAC NameN-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N3O2S/c1-22-7-9-28(10-8-22)34(32,33)29-19-27-18-25-13-16-31(27)21-26(25)20-30-14-11-24(12-15-30)17-23-5-3-2-4-6-23/h2-10,24-27,29H,11-21H2,1H3/t25-,26+,27+/m1/s1
InChIKeyBDTXYCDTSCHCQH-PVHODMMVSA-N
XLogP3.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.71
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 74451033
N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162971771
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
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-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 74735909
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
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
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 73149159
N-[[(2R,4R,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 162801133
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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 162797012) is N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is BDTXYCDTSCHCQH-PVHODMMVSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-22-7-9-28(10-8-22)34(32,33)29-19-27-18-25-13-16-31(27)21-26(25)20-30-14-11-24(12-15-30)17-23-5-3-2-4-6-23/h2-10,24-27,29H,11-21H2,1H3/t25-,26+,27+/m1/s1.
What are the key properties of N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 481.71 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162797012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).