About [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide
[1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188965) has the molecular formula C26H26F3NO7S
and a molecular weight of 553.56 g/mol. Its IUPAC name is [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide.
Molecular Properties
| Compound Name | [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide |
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| PubChem CID | 18188965 |
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| Molecular Formula | C26H26F3NO7S |
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| Molecular Weight | 553.56 g/mol |
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| Exact Mass | 553.14 |
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| IUPAC Name | [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide |
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| SMILES | COCCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(F)c1)O2 |
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| InChI | InChI=1S/C26H26F3NO7S/c1-33-9-10-34-11-12-35-22-8-7-21-23(25(22)37-26(28)29)19-6-5-16(15-38(30,31)32)13-20(19)24(36-21)17-3-2-4-18(27)14-17/h2-8,13-14,24,26H,9-12,15H2,1H3,(H2,30,31,32) |
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| InChIKey | YFAVTQLVULLMBJ-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 106.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.56 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188965) is [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide is COCCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1cccc(F)c1)O2.
What is the InChIKey of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is YFAVTQLVULLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO7S/c1-33-9-10-34-11-12-35-22-8-7-21-23(25(22)37-26(28)29)19-6-5-16(15-38(30,31)32)13-20(19)24(36-21)17-3-2-4-18(27)14-17/h2-8,13-14,24,26H,9-12,15H2,1H3,(H2,30,31,32).
What are the key properties of [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 553.56 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethoxy)-6-(3-fluorophenyl)-2-[2-(2-methoxyethoxy)ethoxy]-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).