About N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (PubChem CID 162646768) has the molecular formula C29H27ClN6O4S
and a molecular weight of 591.09 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]-4-methoxybenzenesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide |
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| PubChem CID | 162646768 |
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| Molecular Formula | C29H27ClN6O4S |
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| Molecular Weight | 591.09 g/mol |
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| Exact Mass | 590.15 |
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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]-4-methoxybenzenesulfonamide |
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| SMILES | COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(Cl)c(O)c3)n2)cc1 |
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| InChI | InChI=1S/C29H27ClN6O4S/c1-40-21-9-11-22(12-10-21)41(38,39)33-16-5-15-31-29-32-17-14-24(34-29)27-26(20-8-13-23(30)25(37)18-20)35-28(36-27)19-6-3-2-4-7-19/h2-4,6-14,17-18,33,37H,5,15-16H2,1H3,(H,35,36)(H,31,32,34) |
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| InChIKey | FQHUDCBHIYDEPT-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 142.12 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.09 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (CID 162646768) is N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide.
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]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(Cl)c(O)c3)n2)cc1.
What is the InChIKey of N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?
The InChIKey is FQHUDCBHIYDEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O4S/c1-40-21-9-11-22(12-10-21)41(38,39)33-16-5-15-31-29-32-17-14-24(34-29)27-26(20-8-13-23(30)25(37)18-20)35-28(36-27)19-6-3-2-4-7-19/h2-4,6-14,17-18,33,37H,5,15-16H2,1H3,(H,35,36)(H,31,32,34).
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]-4-methoxybenzenesulfonamide?
N-[3-[[4-[4-(4-chloro-3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 591.09 g/mol, XLogP of 5.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 162646768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).