About 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate
6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate (PubChem CID 23404806) has the molecular formula C26H25ClN3O4S-
and a molecular weight of 511.02 g/mol. Its IUPAC name is 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate.
Molecular Properties
| Compound Name | 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate |
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| PubChem CID | 23404806 |
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| Molecular Formula | C26H25ClN3O4S- |
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| Molecular Weight | 511.02 g/mol |
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| Exact Mass | 510.13 |
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| IUPAC Name | 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate |
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| SMILES | CC(NC(=O)C(C)(C)Oc1ccc(S(=O)[O-])cn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
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| InChI | InChI=1S/C26H26ClN3O4S/c1-17(30-25(31)26(2,3)34-24-12-11-22(16-29-24)35(32)33)23(14-18-7-9-21(27)10-8-18)20-6-4-5-19(13-20)15-28/h4-13,16-17,23H,14H2,1-3H3,(H,30,31)(H,32,33)/p-1 |
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| InChIKey | WMOSTYYHIKBJIB-UHFFFAOYSA-M |
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| XLogP | 4.53 |
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| TPSA | 115.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.02 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate?
The IUPAC name of 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate (CID 23404806) is 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate.
What is the SMILES notation for 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate?
The canonical SMILES for 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate is CC(NC(=O)C(C)(C)Oc1ccc(S(=O)[O-])cn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate?
The InChIKey is WMOSTYYHIKBJIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26ClN3O4S/c1-17(30-25(31)26(2,3)34-24-12-11-22(16-29-24)35(32)33)23(14-18-7-9-21(27)10-8-18)20-6-4-5-19(13-20)15-28/h4-13,16-17,23H,14H2,1-3H3,(H,30,31)(H,32,33)/p-1.
What are the key properties of 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate?
6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate has a molecular weight of 511.02 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate is sourced from PubChem (CID 23404806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).