About propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate (PubChem CID 155555550) has the molecular formula C26H30FN3O6S
and a molecular weight of 531.61 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate.
Molecular Properties
| Compound Name | propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate |
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| PubChem CID | 155555550 |
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| Molecular Formula | C26H30FN3O6S |
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| Molecular Weight | 531.61 g/mol |
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| Exact Mass | 531.18 |
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| IUPAC Name | propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate |
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| SMILES | CC(C)OC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1 |
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| InChI | InChI=1S/C26H30FN3O6S/c1-16(2)36-25(33)26(3,4)37(34,35)20-12-8-18(9-13-20)22(15-31)28-24(32)23-14-21(29-30(23)5)17-6-10-19(27)11-7-17/h6-14,16,22,31H,15H2,1-5H3,(H,28,32)/t22-/m1/s1 |
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| InChIKey | OYHFOGISVLHCLK-JOCHJYFZSA-N |
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| XLogP | 3.19 |
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| TPSA | 127.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 531.61 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate (CID 155555550) is propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate is CC(C)OC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
The InChIKey is OYHFOGISVLHCLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-16(2)36-25(33)26(3,4)37(34,35)20-12-8-18(9-13-20)22(15-31)28-24(32)23-14-21(29-30(23)5)17-6-10-19(27)11-7-17/h6-14,16,22,31H,15H2,1-5H3,(H,28,32)/t22-/m1/s1.
What are the key properties of propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate has a molecular weight of 531.61 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 155555550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).