About 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 175061691) has the molecular formula C25H32F3N3O7S2
and a molecular weight of 607.67 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide |
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| PubChem CID | 175061691 |
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| Molecular Formula | C25H32F3N3O7S2 |
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| Molecular Weight | 607.67 g/mol |
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| Exact Mass | 607.16 |
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| IUPAC Name | 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide |
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| SMILES | CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)C2)c1 |
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| InChI | InChI=1S/C25H32F3N3O7S2/c1-29-39(33,34)21-6-4-5-20(13-21)37-17-19(32)15-30-18-14-24(38-16-18)9-11-31(12-10-24)40(35,36)23-8-3-2-7-22(23)25(26,27)28/h2-8,13,18-19,29-30,32H,9-12,14-17H2,1H3 |
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| InChIKey | WQXSOLBRXAEQSV-UHFFFAOYSA-N |
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| XLogP | 1.96 |
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| TPSA | 134.27 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.67 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 175061691) is 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)C2)c1.
What is the InChIKey of 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
The InChIKey is WQXSOLBRXAEQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O7S2/c1-29-39(33,34)21-6-4-5-20(13-21)37-17-19(32)15-30-18-14-24(38-16-18)9-11-31(12-10-24)40(35,36)23-8-3-2-7-22(23)25(26,27)28/h2-8,13,18-19,29-30,32H,9-12,14-17H2,1H3.
What are the key properties of 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?
3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 607.67 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[8-[2-(trifluoromethyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 175061691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).