About 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid
3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid (PubChem CID 174566008) has the molecular formula C24H25FN4O5S
and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid.
Molecular Properties
| Compound Name | 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid |
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| PubChem CID | 174566008 |
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| Molecular Formula | C24H25FN4O5S |
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| Molecular Weight | 500.55 g/mol |
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| Exact Mass | 500.15 |
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| IUPAC Name | 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid |
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| SMILES | CC(CS(=O)(=O)O)(C(=O)NCC(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C24H25FN4O5S/c1-24(15-35(32,33)34,18-6-8-19(25)9-7-18)23(31)28-14-21(26)16-2-4-17(5-3-16)22(30)29-20-10-12-27-13-11-20/h2-13,21H,14-15,26H2,1H3,(H,28,31)(H,27,29,30)(H,32,33,34) |
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| InChIKey | BANXNQQSIPOMGT-UHFFFAOYSA-N |
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| XLogP | 2.43 |
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| TPSA | 151.48 Ų |
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| H-Bond Donors | 4 |
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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 | 500.55 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid (CID 174566008) is 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid is CC(CS(=O)(=O)O)(C(=O)NCC(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?
The InChIKey is BANXNQQSIPOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5S/c1-24(15-35(32,33)34,18-6-8-19(25)9-7-18)23(31)28-14-21(26)16-2-4-17(5-3-16)22(30)29-20-10-12-27-13-11-20/h2-13,21H,14-15,26H2,1H3,(H,28,31)(H,27,29,30)(H,32,33,34).
What are the key properties of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?
3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid has a molecular weight of 500.55 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 174566008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).