About N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide (PubChem CID 76698503) has the molecular formula C26H24F3N3O4S
and a molecular weight of 531.56 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide.
Molecular Properties
| Compound Name | N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide |
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| PubChem CID | 76698503 |
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| Molecular Formula | C26H24F3N3O4S |
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| Molecular Weight | 531.56 g/mol |
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| Exact Mass | 531.14 |
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| IUPAC Name | N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide |
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| SMILES | NC(=NO)c1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1 |
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| InChI | InChI=1S/C26H24F3N3O4S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-36-14-12-25)16-32(23)37(34,35)21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31) |
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| InChIKey | SKDKQBYEOGFQOB-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 105.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 531.56 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide (CID 76698503) is N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide is NC(=NO)c1ccc(S(=O)(=O)N2CC3(CCOCC3)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
The InChIKey is SKDKQBYEOGFQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c27-26(28,29)20-6-1-17(2-7-20)19-5-10-23-22(15-19)25(11-13-36-14-12-25)16-32(23)37(34,35)21-8-3-18(4-9-21)24(30)31-33/h1-10,15,33H,11-14,16H2,(H2,30,31).
What are the key properties of N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide?
N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide has a molecular weight of 531.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[5-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-oxane]-1-yl]sulfonylbenzenecarboximidamide is sourced from PubChem (CID 76698503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).