About [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
[4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 25062931) has the molecular formula C21H23F3N2O6S
and a molecular weight of 488.48 g/mol. Its IUPAC name is [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate |
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| PubChem CID | 25062931 |
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| Molecular Formula | C21H23F3N2O6S |
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| Molecular Weight | 488.48 g/mol |
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| Exact Mass | 488.12 |
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| IUPAC Name | [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate |
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| SMILES | CCNCCOc1cccc2c1C[C@H](NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CO2 |
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| InChI | InChI=1S/C21H23F3N2O6S/c1-2-25-10-11-30-18-4-3-5-19-17(18)12-15(13-31-19)26-20(27)14-6-8-16(9-7-14)32-33(28,29)21(22,23)24/h3-9,15,25H,2,10-13H2,1H3,(H,26,27)/t15-/m0/s1 |
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| InChIKey | UKQXAOZYQDFLJO-HNNXBMFYSA-N |
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| XLogP | 2.64 |
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| TPSA | 102.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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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 | 488.48 |
| LogP ≤ 5 | 2.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate (CID 25062931) is [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate is CCNCCOc1cccc2c1C[C@H](NC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CO2.
What is the InChIKey of [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is UKQXAOZYQDFLJO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F3N2O6S/c1-2-25-10-11-30-18-4-3-5-19-17(18)12-15(13-31-19)26-20(27)14-6-8-16(9-7-14)32-33(28,29)21(22,23)24/h3-9,15,25H,2,10-13H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
[4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 488.48 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-5-[2-(ethylamino)ethoxy]-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 25062931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).