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

C25H35N5O2S — CID 28991182

IUPAC4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H35N5O2S/c1-20-5-7-24(8-6-20)33(31,32)27-17-23-16-21-9-11-30(23)19-22(21)18-28-12-14-29(15-13-28)25-4-2-3-10-26-25/h2-8,10,21-23,27H,9,11-19H2,1H3/t21-,22-,23+/m0/s1
InChIKeyMWSWUOBSHMSRJT-RJGXRXQPSA-N
MW469.66 g/mol
LogP2.20
Rot. Bonds7

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

4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 28991182) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
PubChem CID28991182
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C25H35N5O2S/c1-20-5-7-24(8-6-20)33(31,32)27-17-23-16-21-9-11-30(23)19-22(21)18-28-12-14-29(15-13-28)25-4-2-3-10-26-25/h2-8,10,21-23,27H,9,11-19H2,1H3/t21-,22-,23+/m0/s1
InChIKeyMWSWUOBSHMSRJT-RJGXRXQPSA-N
XLogP2.20
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylbenzenesulfonamide
CID 162797012
N-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74450980
N-[[(2S,4R,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163093148
N-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 162796093
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
N-[[(2R,4S,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779815
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-[[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-[[(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-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 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 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) is 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
The InChIKey is MWSWUOBSHMSRJT-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H35N5O2S/c1-20-5-7-24(8-6-20)33(31,32)27-17-23-16-21-9-11-30(23)19-22(21)18-28-12-14-29(15-13-28)25-4-2-3-10-26-25/h2-8,10,21-23,27H,9,11-19H2,1H3/t21-,22-,23+/m0/s1.
What are the key properties of 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?
4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 469.66 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2R,4S,5S)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28991182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).