About [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188694) has the molecular formula C24H22BrF2NO6S2
and a molecular weight of 602.48 g/mol. Its IUPAC name is [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
Molecular Properties
| Compound Name | [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide |
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| PubChem CID | 18188694 |
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| Molecular Formula | C24H22BrF2NO6S2 |
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| Molecular Weight | 602.48 g/mol |
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| Exact Mass | 601.00 |
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| IUPAC Name | [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide |
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| SMILES | C=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(Br)s1)O2 |
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| InChI | InChI=1S/C24H22BrF2NO6S2/c1-2-9-31-10-11-32-18-6-5-17-21(23(18)34-24(26)27)15-4-3-14(13-36(28,29)30)12-16(15)22(33-17)19-7-8-20(25)35-19/h2-8,12,22,24H,1,9-11,13H2,(H2,28,29,30) |
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| InChIKey | QVIPMHTXWSLQJQ-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 97.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.48 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188694) is [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCOCCOc1ccc2c(c1OC(F)F)-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(Br)s1)O2.
What is the InChIKey of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is QVIPMHTXWSLQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2NO6S2/c1-2-9-31-10-11-32-18-6-5-17-21(23(18)34-24(26)27)15-4-3-14(13-36(28,29)30)12-16(15)22(33-17)19-7-8-20(25)35-19/h2-8,12,22,24H,1,9-11,13H2,(H2,28,29,30).
What are the key properties of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 602.48 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-(2-prop-2-enoxyethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).