4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide

C24H46ClN5O2S+2 — CID 163142087

About 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide

4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide (PubChem CID 163142087) has the molecular formula C24H46ClN5O2S+2 and a molecular weight of 504.19 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide
• PubChem CID: 163142087
• Molecular Formula: C24H46ClN5O2S+2
• Molecular Weight: 504.19 g/mol
• Exact Mass: 503.30
• IUPAC Name: 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide
• SMILES: O=S(=O)(NC[C@H]1C[C@@H]2CC[NH+]1C[C@H]2CN1CCN(C2CCCC[NH2+]2)CC1)C1CCC(Cl)CC1
• InChI: InChI=1S/C24H44ClN5O2S/c25-21-4-6-23(7-5-21)33(31,32)27-16-22-15-19-8-10-30(22)18-20(19)17-28-11-13-29(14-12-28)24-3-1-2-9-26-24/h19-24,26-27H,1-18H2/p+2/t19-,20+,21?,22+,23?,24?/m0/s1
• InChIKey: LTFCWYRYIXSRDF-RFHILOGMSA-P
• XLogP: -0.56
• TPSA: 73.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.19
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide?

The IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide (CID 163142087) is 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide.

What is the SMILES notation for 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide?

The canonical SMILES for 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide is O=S(=O)(NC[C@H]1C[C@@H]2CC[NH+]1C[C@H]2CN1CCN(C2CCCC[NH2+]2)CC1)C1CCC(Cl)CC1.

What is the InChIKey of 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide?

The InChIKey is LTFCWYRYIXSRDF-RFHILOGMSA-P. The full InChI is InChI=1S/C24H44ClN5O2S/c25-21-4-6-23(7-5-21)33(31,32)27-16-22-15-19-8-10-30(22)18-20(19)17-28-11-13-29(14-12-28)24-3-1-2-9-26-24/h19-24,26-27H,1-18H2/p+2/t19-,20+,21?,22+,23?,24?/m0/s1.

What are the key properties of 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide?

4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide has a molecular weight of 504.19 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]cyclohexane-1-sulfonamide is sourced from PubChem (CID 163142087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).