About 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide
4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide (PubChem CID 22275159) has the molecular formula C27H29ClF2N2O4S
and a molecular weight of 551.06 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide |
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| PubChem CID | 22275159 |
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| Molecular Formula | C27H29ClF2N2O4S |
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| Molecular Weight | 551.06 g/mol |
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| Exact Mass | 550.15 |
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| IUPAC Name | 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide |
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| SMILES | O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCC[N+]1([O-])CCCCC1)c1cc(F)ccc1F |
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| InChI | InChI=1S/C27H29ClF2N2O4S/c28-22-9-12-24(13-10-22)37(34,35)31(26-19-23(29)11-14-25(26)30)20-21-7-2-3-8-27(21)36-18-6-17-32(33)15-4-1-5-16-32/h2-3,7-14,19H,1,4-6,15-18,20H2 |
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| InChIKey | UNPFDAHOFLILSF-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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 | 551.06 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide (CID 22275159) is 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1OCCC[N+]1([O-])CCCCC1)c1cc(F)ccc1F.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
The InChIKey is UNPFDAHOFLILSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O4S/c28-22-9-12-24(13-10-22)37(34,35)31(26-19-23(29)11-14-25(26)30)20-21-7-2-3-8-27(21)36-18-6-17-32(33)15-4-1-5-16-32/h2-3,7-14,19H,1,4-6,15-18,20H2.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide has a molecular weight of 551.06 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[[2-[3-(1-oxidopiperidin-1-ium-1-yl)propoxy]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 22275159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).