About 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (PubChem CID 162668555) has the molecular formula C30H28ClN5O3S
and a molecular weight of 574.11 g/mol. Its IUPAC name is 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide |
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| PubChem CID | 162668555 |
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| Molecular Formula | C30H28ClN5O3S |
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| Molecular Weight | 574.11 g/mol |
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| Exact Mass | 573.16 |
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| IUPAC Name | 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide |
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| SMILES | COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1 |
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| InChI | InChI=1S/C30H28ClN5O3S/c1-39-25-10-5-9-22(19-25)28-29(36-30(35-28)21-7-3-2-4-8-21)23-15-18-33-27(20-23)32-16-6-17-34-40(37,38)26-13-11-24(31)12-14-26/h2-5,7-15,18-20,34H,6,16-17H2,1H3,(H,32,33)(H,35,36) |
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| InChIKey | SPONXCPFWXXIGE-UHFFFAOYSA-N |
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| XLogP | 6.25 |
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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 | 11 |
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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 | 574.11 |
| LogP ≤ 5 | 6.25 |
| 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-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (CID 162668555) is 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The InChIKey is SPONXCPFWXXIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3S/c1-39-25-10-5-9-22(19-25)28-29(36-30(35-28)21-7-3-2-4-8-21)23-15-18-33-27(20-23)32-16-6-17-34-40(37,38)26-13-11-24(31)12-14-26/h2-5,7-15,18-20,34H,6,16-17H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide has a molecular weight of 574.11 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[4-[4-(3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162668555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).