About 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 162673754) has the molecular formula C28H24F2N6O3S
and a molecular weight of 562.60 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide |
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| PubChem CID | 162673754 |
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| Molecular Formula | C28H24F2N6O3S |
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| Molecular Weight | 562.60 g/mol |
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| Exact Mass | 562.16 |
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| IUPAC Name | 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide |
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| SMILES | O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1cccc(F)c1 |
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| InChI | InChI=1S/C28H24F2N6O3S/c29-20-8-4-9-21(17-20)40(38,39)33-14-5-13-31-28-32-15-12-23(34-28)26-25(19-10-11-22(30)24(37)16-19)35-27(36-26)18-6-2-1-3-7-18/h1-4,6-12,15-17,33,37H,5,13-14H2,(H,35,36)(H,31,32,34) |
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| InChIKey | BPMADPQKXXYMGA-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 132.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.60 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 4 |
| 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 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 162673754) is 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is BPMADPQKXXYMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3S/c29-20-8-4-9-21(17-20)40(38,39)33-14-5-13-31-28-32-15-12-23(34-28)26-25(19-10-11-22(30)24(37)16-19)35-27(36-26)18-6-2-1-3-7-18/h1-4,6-12,15-17,33,37H,5,13-14H2,(H,35,36)(H,31,32,34).
What are the key properties of 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 562.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162673754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).