About N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide
N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 15838669) has the molecular formula C27H35FN2O3S
and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide |
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| PubChem CID | 15838669 |
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| Molecular Formula | C27H35FN2O3S |
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| Molecular Weight | 486.65 g/mol |
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| Exact Mass | 486.24 |
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| IUPAC Name | N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide |
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| SMILES | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(F)cc2)c1 |
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| InChI | InChI=1S/C27H35FN2O3S/c1-6-30(18-9-7-8-17-27(2,3)4)22-23-11-10-12-25(21-23)33-20-19-29(5)34(31,32)26-15-13-24(28)14-16-26/h7,9-16,21H,6,18-20,22H2,1-5H3/b9-7+ |
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| InChIKey | XDFWDJPJGAWZIE-VQHVLOKHSA-N |
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| XLogP | 4.95 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 486.65 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide (CID 15838669) is N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is XDFWDJPJGAWZIE-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H35FN2O3S/c1-6-30(18-9-7-8-17-27(2,3)4)22-23-11-10-12-25(21-23)33-20-19-29(5)34(31,32)26-15-13-24(28)14-16-26/h7,9-16,21H,6,18-20,22H2,1-5H3/b9-7+.
What are the key properties of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 486.65 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 15838669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).