About 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (PubChem CID 12986136) has the molecular formula C36H31FN2O6S
and a molecular weight of 638.72 g/mol. Its IUPAC name is 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide |
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| PubChem CID | 12986136 |
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| Molecular Formula | C36H31FN2O6S |
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| Molecular Weight | 638.72 g/mol |
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| Exact Mass | 638.19 |
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| IUPAC Name | 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide |
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| SMILES | NS(=O)(=O)c1ccc(-c2oc(Cc3ccc(C#CCOc4cc(F)cc(C5(O)CCOCC5)c4)cc3)nc2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C36H31FN2O6S/c37-30-22-29(36(40)16-19-43-20-17-36)23-31(24-30)44-18-4-5-25-8-10-26(11-9-25)21-33-39-34(27-6-2-1-3-7-27)35(45-33)28-12-14-32(15-13-28)46(38,41)42/h1-3,6-15,22-24,40H,16-21H2,(H2,38,41,42) |
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| InChIKey | STTAACKNCORAHH-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 124.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.72 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide (CID 12986136) is 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2oc(Cc3ccc(C#CCOc4cc(F)cc(C5(O)CCOCC5)c4)cc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
The InChIKey is STTAACKNCORAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O6S/c37-30-22-29(36(40)16-19-43-20-17-36)23-31(24-30)44-18-4-5-25-8-10-26(11-9-25)21-33-39-34(27-6-2-1-3-7-27)35(45-33)28-12-14-32(15-13-28)46(38,41)42/h1-3,6-15,22-24,40H,16-21H2,(H2,38,41,42).
What are the key properties of 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide?
4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide has a molecular weight of 638.72 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]prop-1-ynyl]phenyl]methyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 12986136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).