About 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide
4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide (PubChem CID 22275086) has the molecular formula C28H32ClF2N2O3S+
and a molecular weight of 550.09 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide |
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| PubChem CID | 22275086 |
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| Molecular Formula | C28H32ClF2N2O3S+ |
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| Molecular Weight | 550.09 g/mol |
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| Exact Mass | 549.18 |
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| IUPAC Name | 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide |
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| SMILES | C[N+]1(CCCOc2ccccc2CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CCCCC1 |
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| InChI | InChI=1S/C28H32ClF2N2O3S/c1-33(16-5-2-6-17-33)18-7-19-36-28-9-4-3-8-22(28)21-32(27-20-24(30)12-15-26(27)31)37(34,35)25-13-10-23(29)11-14-25/h3-4,8-15,20H,2,5-7,16-19,21H2,1H3/q+1 |
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| InChIKey | GONMUOLLZYEQRW-UHFFFAOYSA-N |
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| XLogP | 6.41 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.09 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide (CID 22275086) is 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide is C[N+]1(CCCOc2ccccc2CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The InChIKey is GONMUOLLZYEQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N2O3S/c1-33(16-5-2-6-17-33)18-7-19-36-28-9-4-3-8-22(28)21-32(27-20-24(30)12-15-26(27)31)37(34,35)25-13-10-23(29)11-14-25/h3-4,8-15,20H,2,5-7,16-19,21H2,1H3/q+1.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide has a molecular weight of 550.09 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 22275086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).