About 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138680731) has the molecular formula C25H34FN3O7S2
and a molecular weight of 571.69 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide |
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| PubChem CID | 138680731 |
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| Molecular Formula | C25H34FN3O7S2 |
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| Molecular Weight | 571.69 g/mol |
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| Exact Mass | 571.18 |
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| IUPAC Name | 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide |
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| SMILES | CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(C)c4F)CC3)C2)c1 |
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| InChI | InChI=1S/C25H34FN3O7S2/c1-18-5-3-8-23(24(18)26)38(33,34)29-11-9-25(10-12-29)14-19(16-36-25)28-15-20(30)17-35-21-6-4-7-22(13-21)37(31,32)27-2/h3-8,13,19-20,27-28,30H,9-12,14-17H2,1-2H3/t19?,20-/m0/s1 |
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| InChIKey | RUOGKXMNNVLXBE-ANYOKISRSA-N |
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| XLogP | 1.38 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.69 |
| LogP ≤ 5 | 1.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138680731) is 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(C)c4F)CC3)C2)c1.
What is the InChIKey of 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
The InChIKey is RUOGKXMNNVLXBE-ANYOKISRSA-N. The full InChI is InChI=1S/C25H34FN3O7S2/c1-18-5-3-8-23(24(18)26)38(33,34)29-11-9-25(10-12-29)14-19(16-36-25)28-15-20(30)17-35-21-6-4-7-22(13-21)37(31,32)27-2/h3-8,13,19-20,27-28,30H,9-12,14-17H2,1-2H3/t19?,20-/m0/s1.
What are the key properties of 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?
3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 571.69 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[[8-(2-fluoro-3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).