About 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide
4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide (PubChem CID 162643967) has the molecular formula C29H26FN5O3S
and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide |
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| PubChem CID | 162643967 |
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| Molecular Formula | C29H26FN5O3S |
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| Molecular Weight | 543.62 g/mol |
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| Exact Mass | 543.17 |
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| IUPAC Name | 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide |
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| SMILES | COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(F)cc3)c2)c1 |
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| InChI | InChI=1S/C29H26FN5O3S/c1-38-24-9-5-8-21(18-24)27-28(35-29(34-27)20-6-3-2-4-7-20)22-14-15-31-26(19-22)32-16-17-33-39(36,37)25-12-10-23(30)11-13-25/h2-15,18-19,33H,16-17H2,1H3,(H,31,32)(H,34,35) |
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| InChIKey | WQQYINVMZQOSEL-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 109.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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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 | 543.62 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 3 |
| 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-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide (CID 162643967) is 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide is COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(F)cc3)c2)c1.
What is the InChIKey of 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
The InChIKey is WQQYINVMZQOSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c1-38-24-9-5-8-21(18-24)27-28(35-29(34-27)20-6-3-2-4-7-20)22-14-15-31-26(19-22)32-16-17-33-39(36,37)25-12-10-23(30)11-13-25/h2-15,18-19,33H,16-17H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide?
4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide has a molecular weight of 543.62 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 162643967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).