About N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 162674700) has the molecular formula C28H25ClN6O3S
and a molecular weight of 561.07 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide |
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| PubChem CID | 162674700 |
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| Molecular Formula | C28H25ClN6O3S |
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| Molecular Weight | 561.07 g/mol |
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| Exact Mass | 560.14 |
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| IUPAC Name | N-[3-[[4-[4-(4-chloro-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(Cl)c(O)c2)n1)c1ccccc1 |
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| InChI | InChI=1S/C28H25ClN6O3S/c29-22-13-12-20(18-24(22)36)25-26(35-27(34-25)19-8-3-1-4-9-19)23-14-17-31-28(33-23)30-15-7-16-32-39(37,38)21-10-5-2-6-11-21/h1-6,8-14,17-18,32,36H,7,15-16H2,(H,34,35)(H,30,31,33) |
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| InChIKey | VTMBYEFZJOFTBN-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.07 |
| LogP ≤ 5 | 5.34 |
| 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-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 162674700) is N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for N-[3-[[4-[4-(4-chloro-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(Cl)c(O)c2)n1)c1ccccc1.
What is the InChIKey of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is VTMBYEFZJOFTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3S/c29-22-13-12-20(18-24(22)36)25-26(35-27(34-25)19-8-3-1-4-9-19)23-14-17-31-28(33-23)30-15-7-16-32-39(37,38)21-10-5-2-6-11-21/h1-6,8-14,17-18,32,36H,7,15-16H2,(H,34,35)(H,30,31,33).
What are the key properties of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 561.07 g/mol, XLogP of 5.34, 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-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162674700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).