About N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate
N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate (PubChem CID 22864087) has the molecular formula C28H20BrF3N2O6S2
and a molecular weight of 681.51 g/mol. Its IUPAC name is N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate |
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| PubChem CID | 22864087 |
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| Molecular Formula | C28H20BrF3N2O6S2 |
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| Molecular Weight | 681.51 g/mol |
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| Exact Mass | 679.99 |
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| IUPAC Name | N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate |
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| SMILES | C[n+]1c2ccccc2c(C(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F |
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| InChI | InChI=1S/C27H20BrN2O3S.CHF3O3S/c1-29-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)29)27(31)30(20-9-3-2-4-10-20)34(32,33)21-17-15-19(28)16-18-21;2-1(3,4)8(5,6)7/h2-18H,1H3;(H,5,6,7)/q+1;/p-1 |
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| InChIKey | MKWAQRMLDBBJDU-UHFFFAOYSA-M |
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| XLogP | 5.67 |
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| TPSA | 115.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.51 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate?
The IUPAC name of N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate (CID 22864087) is N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate.
What is the SMILES notation for N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate?
The canonical SMILES for N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate?
The InChIKey is MKWAQRMLDBBJDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20BrN2O3S.CHF3O3S/c1-29-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)29)27(31)30(20-9-3-2-4-10-20)34(32,33)21-17-15-19(28)16-18-21;2-1(3,4)8(5,6)7/h2-18H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate?
N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate has a molecular weight of 681.51 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)sulfonyl-10-methyl-N-phenylacridin-10-ium-9-carboxamide;trifluoromethanesulfonate is sourced from PubChem (CID 22864087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).