About 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide (PubChem CID 155210228) has the molecular formula C23H27N5O4S
and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide.
Molecular Properties
| Compound Name | 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide |
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| PubChem CID | 155210228 |
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| Molecular Formula | C23H27N5O4S |
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| Molecular Weight | 469.57 g/mol |
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| Exact Mass | 469.18 |
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| IUPAC Name | 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide |
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| SMILES | Cc1ccc(S(=O)(=O)NC23COC(CO)(C2)C3)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1 |
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| InChI | InChI=1S/C23H27N5O4S/c1-14-4-5-17(33(30,31)27-22-10-23(11-22,12-29)32-13-22)7-18(14)16-6-19(21(24)25-8-16)20-9-28(3)26-15(20)2/h4-9,27,29H,10-13H2,1-3H3,(H2,24,25) |
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| InChIKey | WTCVFZICIOUYRI-UHFFFAOYSA-N |
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| XLogP | 1.92 |
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| TPSA | 132.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.57 |
| LogP ≤ 5 | 1.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide (CID 155210228) is 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC23COC(CO)(C2)C3)cc1-c1cnc(N)c(-c2cn(C)nc2C)c1.
What is the InChIKey of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is WTCVFZICIOUYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-14-4-5-17(33(30,31)27-22-10-23(11-22,12-29)32-13-22)7-18(14)16-6-19(21(24)25-8-16)20-9-28(3)26-15(20)2/h4-9,27,29H,10-13H2,1-3H3,(H2,24,25).
What are the key properties of 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide?
3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 469.57 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155210228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).