About N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide
N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 162658258) has the molecular formula C29H27N5O4S
and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide |
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| PubChem CID | 162658258 |
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| Molecular Formula | C29H27N5O4S |
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| Molecular Weight | 541.63 g/mol |
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| Exact Mass | 541.18 |
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| IUPAC Name | N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide |
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| SMILES | COc1ccc(S(=O)(=O)NCCNc2cc(-c3[nH]c(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)cc1 |
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| InChI | InChI=1S/C29H27N5O4S/c1-38-24-10-12-25(13-11-24)39(36,37)32-17-16-31-26-19-22(14-15-30-26)28-27(21-8-5-9-23(35)18-21)33-29(34-28)20-6-3-2-4-7-20/h2-15,18-19,32,35H,16-17H2,1H3,(H,30,31)(H,33,34) |
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| InChIKey | NKFHZEDNIPMBAS-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 129.23 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
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.63 |
| LogP ≤ 5 | 4.91 |
| 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-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide (CID 162658258) is N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2cc(-c3[nH]c(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)cc1.
What is the InChIKey of N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is NKFHZEDNIPMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-38-24-10-12-25(13-11-24)39(36,37)32-17-16-31-26-19-22(14-15-30-26)28-27(21-8-5-9-23(35)18-21)33-29(34-28)20-6-3-2-4-7-20/h2-15,18-19,32,35H,16-17H2,1H3,(H,30,31)(H,33,34).
What are the key properties of N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide?
N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 541.63 g/mol, XLogP of 4.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 162658258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).