About [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 170565647) has the molecular formula C25H26ClN5O3S
and a molecular weight of 512.04 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
Molecular Properties
| Compound Name | [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone |
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| PubChem CID | 170565647 |
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| Molecular Formula | C25H26ClN5O3S |
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| Molecular Weight | 512.04 g/mol |
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| Exact Mass | 511.14 |
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| IUPAC Name | [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone |
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| SMILES | CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(n5ccnn5)C4)C3)C2)cc1 |
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| InChI | InChI=1S/C25H26ClN5O3S/c1-35(33,34)23-10-20(26)6-7-22(23)18-4-2-17(3-5-18)19-13-29(14-19)24(32)30-15-25(16-30)11-21(12-25)31-9-8-27-28-31/h2-10,19,21H,11-16H2,1H3 |
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| InChIKey | PFROFKJMAGHAFX-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 88.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.04 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 170565647) is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC4(CC(n5ccnn5)C4)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is PFROFKJMAGHAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-35(33,34)23-10-20(26)6-7-22(23)18-4-2-17(3-5-18)19-13-29(14-19)24(32)30-15-25(16-30)11-21(12-25)31-9-8-27-28-31/h2-10,19,21H,11-16H2,1H3.
What are the key properties of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 512.04 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 170565647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).