About 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide
5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 15838674) has the molecular formula C25H33BrN2O3S2
and a molecular weight of 553.59 g/mol. Its IUPAC name is 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide.
Molecular Properties
| Compound Name | 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide |
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| PubChem CID | 15838674 |
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| Molecular Formula | C25H33BrN2O3S2 |
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| Molecular Weight | 553.59 g/mol |
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| Exact Mass | 552.11 |
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| IUPAC Name | 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide |
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| SMILES | CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)s2)c1 |
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| InChI | InChI=1S/C25H33BrN2O3S2/c1-6-28(16-9-7-8-15-25(2,3)4)20-21-11-10-12-22(19-21)31-18-17-27(5)33(29,30)24-14-13-23(26)32-24/h7,9-14,19H,6,16-18,20H2,1-5H3/b9-7+ |
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| InChIKey | FAHCVJGLHJTTQB-VQHVLOKHSA-N |
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| XLogP | 5.64 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.59 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide (CID 15838674) is 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(Br)s2)c1.
What is the InChIKey of 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is FAHCVJGLHJTTQB-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H33BrN2O3S2/c1-6-28(16-9-7-8-15-25(2,3)4)20-21-11-10-12-22(19-21)31-18-17-27(5)33(29,30)24-14-13-23(26)32-24/h7,9-14,19H,6,16-18,20H2,1-5H3/b9-7+.
What are the key properties of 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide?
5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 553.59 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 15838674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).