About N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 162663059) has the molecular formula C29H27FN6O3S
and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide |
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| PubChem CID | 162663059 |
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| Molecular Formula | C29H27FN6O3S |
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| Molecular Weight | 558.64 g/mol |
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| Exact Mass | 558.18 |
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| IUPAC Name | N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide |
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| SMILES | Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(F)c(O)c3)n2)cc1 |
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| InChI | InChI=1S/C29H27FN6O3S/c1-19-8-11-22(12-9-19)40(38,39)33-16-5-15-31-29-32-17-14-24(34-29)27-26(21-10-13-23(30)25(37)18-21)35-28(36-27)20-6-3-2-4-7-20/h2-4,6-14,17-18,33,37H,5,15-16H2,1H3,(H,35,36)(H,31,32,34) |
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| InChIKey | RNUFYRVEMHILHG-UHFFFAOYSA-N |
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| XLogP | 5.13 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.64 |
| LogP ≤ 5 | 5.13 |
| 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 N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide (CID 162663059) is N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(F)c(O)c3)n2)cc1.
What is the InChIKey of N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is RNUFYRVEMHILHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-19-8-11-22(12-9-19)40(38,39)33-16-5-15-31-29-32-17-14-24(34-29)27-26(21-10-13-23(30)25(37)18-21)35-28(36-27)20-6-3-2-4-7-20/h2-4,6-14,17-18,33,37H,5,15-16H2,1H3,(H,35,36)(H,31,32,34).
What are the key properties of N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 558.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(4-fluoro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162663059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).