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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-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
SMILESO=S(=O)(NC[C@H]1C[C@@H]2CC[NH+]1C[C@H]2CN1CCN(C2CCCC[NH2+]2)CC1)C1CCC(Cl)CC1
InChIInChI=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
InChIKeyLTFCWYRYIXSRDF-RFHILOGMSA-P
MW504.19 g/mol
LogP-0.56
Rot. Bonds7

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 Name4-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 CID163142087
Molecular FormulaC24H46ClN5O2S+2
Molecular Weight504.19 g/mol
Exact Mass503.30
IUPAC Name4-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
SMILESO=S(=O)(NC[C@H]1C[C@@H]2CC[NH+]1C[C@H]2CN1CCN(C2CCCC[NH2+]2)CC1)C1CCC(Cl)CC1
InChIInChI=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
InChIKeyLTFCWYRYIXSRDF-RFHILOGMSA-P
XLogP-0.56
TPSA73.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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