About 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 22246292) has the molecular formula C29H27N3O6S
and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide |
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| PubChem CID | 22246292 |
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| Molecular Formula | C29H27N3O6S |
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| Molecular Weight | 545.62 g/mol |
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| Exact Mass | 545.16 |
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| IUPAC Name | 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide |
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| SMILES | COC1(c2cncc(OCC#Cc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1 |
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| InChI | InChI=1S/C29H27N3O6S/c1-35-29(13-16-36-17-14-29)23-18-24(20-31-19-23)37-15-5-8-26-32-27(21-6-3-2-4-7-21)28(38-26)22-9-11-25(12-10-22)39(30,33)34/h2-4,6-7,9-12,18-20H,13-17H2,1H3,(H2,30,33,34) |
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| InChIKey | SEDGSWLYHPTCNF-UHFFFAOYSA-N |
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| XLogP | 4.13 |
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| TPSA | 126.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 545.62 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 22246292) is 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is COC1(c2cncc(OCC#Cc3nc(-c4ccccc4)c(-c4ccc(S(N)(=O)=O)cc4)o3)c2)CCOCC1.
What is the InChIKey of 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is SEDGSWLYHPTCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-35-29(13-16-36-17-14-29)23-18-24(20-31-19-23)37-15-5-8-26-32-27(21-6-3-2-4-7-21)28(38-26)22-9-11-25(12-10-22)39(30,33)34/h2-4,6-7,9-12,18-20H,13-17H2,1H3,(H2,30,33,34).
What are the key properties of 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 545.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 22246292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).