About 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 71249117) has the molecular formula C23H27F3N4O6S
and a molecular weight of 544.55 g/mol. Its IUPAC name is 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide |
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| PubChem CID | 71249117 |
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| Molecular Formula | C23H27F3N4O6S |
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| Molecular Weight | 544.55 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide |
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| SMILES | NC(=O)C12CC3CC(C1)C(NC(=O)C1(NS(=O)(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CCC1)C(C3)C2 |
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| InChI | InChI=1S/C23H27F3N4O6S/c24-23(25,26)16-8-15(2-3-17(16)30(33)34)37(35,36)29-22(4-1-5-22)20(32)28-18-13-6-12-7-14(18)11-21(9-12,10-13)19(27)31/h2-3,8,12-14,18,29H,1,4-7,9-11H2,(H2,27,31)(H,28,32) |
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| InChIKey | CFFBGLGUSVBHID-UHFFFAOYSA-N |
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| XLogP | 2.61 |
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| TPSA | 161.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.55 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (CID 71249117) is 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1(NS(=O)(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CCC1)C(C3)C2.
What is the InChIKey of 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is CFFBGLGUSVBHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O6S/c24-23(25,26)16-8-15(2-3-17(16)30(33)34)37(35,36)29-22(4-1-5-22)20(32)28-18-13-6-12-7-14(18)11-21(9-12,10-13)19(27)31/h2-3,8,12-14,18,29H,1,4-7,9-11H2,(H2,27,31)(H,28,32).
What are the key properties of 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71249117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).