About [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium
[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium (PubChem CID 59847704) has the molecular formula C28H33FN3O5S+
and a molecular weight of 542.65 g/mol. Its IUPAC name is [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium.
Molecular Properties
| Compound Name | [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium |
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| PubChem CID | 59847704 |
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| Molecular Formula | C28H33FN3O5S+ |
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| Molecular Weight | 542.65 g/mol |
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| Exact Mass | 542.21 |
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| IUPAC Name | [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium |
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| SMILES | COC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc([N+](C)(C)C)c(F)c3)cc2)cc1)C(C)C |
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| InChI | InChI=1S/C28H32FN3O5S/c1-18(2)26(28(34)37-6)31-38(35,36)23-14-9-20(10-15-23)19-7-12-22(13-8-19)30-27(33)21-11-16-25(24(29)17-21)32(3,4)5/h7-18,26,31H,1-6H3/p+1/t26-/m0/s1 |
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| InChIKey | ZJBNECMPDSJRND-SANMLTNESA-O |
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| XLogP | 4.42 |
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| TPSA | 101.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 542.65 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium?
The IUPAC name of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium (CID 59847704) is [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium.
What is the SMILES notation for [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium?
The canonical SMILES for [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium is COC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc([N+](C)(C)C)c(F)c3)cc2)cc1)C(C)C.
What is the InChIKey of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium?
The InChIKey is ZJBNECMPDSJRND-SANMLTNESA-O. The full InChI is InChI=1S/C28H32FN3O5S/c1-18(2)26(28(34)37-6)31-38(35,36)23-14-9-20(10-15-23)19-7-12-22(13-8-19)30-27(33)21-11-16-25(24(29)17-21)32(3,4)5/h7-18,26,31H,1-6H3/p+1/t26-/m0/s1.
What are the key properties of [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium?
[2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium has a molecular weight of 542.65 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[4-[4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl]carbamoyl]phenyl]-trimethylazanium is sourced from PubChem (CID 59847704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).