About N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride
N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 87660544) has the molecular formula C21H27Cl2F3N4O3S
and a molecular weight of 543.44 g/mol. Its IUPAC name is N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride.
Molecular Properties
| Compound Name | N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride |
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| PubChem CID | 87660544 |
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| Molecular Formula | C21H27Cl2F3N4O3S |
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| Molecular Weight | 543.44 g/mol |
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| Exact Mass | 542.11 |
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| IUPAC Name | N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride |
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| SMILES | Cl.Cl.NCCNc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1 |
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| InChI | InChI=1S/C21H25F3N4O3S.2ClH/c22-21(23,24)17-3-1-2-16(14-17)15-31-27-19-8-12-28(13-9-19)32(29,30)20-6-4-18(5-7-20)26-11-10-25;;/h1-7,14,26H,8-13,15,25H2;2*1H |
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| InChIKey | IMIQWXPSCYVLPE-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 97.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.44 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_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'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride (CID 87660544) is N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCCNc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is IMIQWXPSCYVLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S.2ClH/c22-21(23,24)17-3-1-2-16(14-17)15-31-27-19-8-12-28(13-9-19)32(29,30)20-6-4-18(5-7-20)26-11-10-25;;/h1-7,14,26H,8-13,15,25H2;2*1H.
What are the key properties of N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride?
N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 543.44 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 87660544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).