About 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide
4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide (PubChem CID 162644839) has the molecular formula C28H24BrN5O3S
and a molecular weight of 590.50 g/mol. Its IUPAC name is 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide |
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| PubChem CID | 162644839 |
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| Molecular Formula | C28H24BrN5O3S |
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| Molecular Weight | 590.50 g/mol |
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| Exact Mass | 589.08 |
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| IUPAC Name | 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide |
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| SMILES | O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Br)cc1 |
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| InChI | InChI=1S/C28H24BrN5O3S/c29-22-9-11-24(12-10-22)38(36,37)32-16-15-31-25-18-21(13-14-30-25)27-26(20-7-4-8-23(35)17-20)33-28(34-27)19-5-2-1-3-6-19/h1-14,17-18,32,35H,15-16H2,(H,30,31)(H,33,34) |
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| InChIKey | YEKUWTKEILCEEC-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 120.00 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.50 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide (CID 162644839) is 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The InChIKey is YEKUWTKEILCEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O3S/c29-22-9-11-24(12-10-22)38(36,37)32-16-15-31-25-18-21(13-14-30-25)27-26(20-7-4-8-23(35)17-20)33-28(34-27)19-5-2-1-3-6-19/h1-14,17-18,32,35H,15-16H2,(H,30,31)(H,33,34).
What are the key properties of 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide has a molecular weight of 590.50 g/mol, XLogP of 5.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 162644839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).