N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C23H32N4O2S — CID 40780542

IUPACN-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H32N4O2S/c1-26(13-11-21-7-5-6-12-24-21)17-20-18-27-14-10-19(20)15-22(27)16-25-30(28,29)23-8-3-2-4-9-23/h2-9,12,19-20,22,25H,10-11,13-18H2,1H3/t19-,20-,22+/m0/s1
InChIKeyZYQITKGERHHTCD-JAXLGGSGSA-N
MW428.60 g/mol
LogP2.24
Rot. Bonds9

About N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 40780542) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID40780542
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C23H32N4O2S/c1-26(13-11-21-7-5-6-12-24-21)17-20-18-27-14-10-19(20)15-22(27)16-25-30(28,29)23-8-3-2-4-9-23/h2-9,12,19-20,22,25H,10-11,13-18H2,1H3/t19-,20-,22+/m0/s1
InChIKeyZYQITKGERHHTCD-JAXLGGSGSA-N
XLogP2.24
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 40780542) is N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is ZYQITKGERHHTCD-JAXLGGSGSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-26(13-11-21-7-5-6-12-24-21)17-20-18-27-14-10-19(20)15-22(27)16-25-30(28,29)23-8-3-2-4-9-23/h2-9,12,19-20,22,25H,10-11,13-18H2,1H3/t19-,20-,22+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 428.60 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40780542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).