About N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 166632152) has the molecular formula C26H34N3O9PS
and a molecular weight of 595.61 g/mol. Its IUPAC name is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
Molecular Properties
| Compound Name | N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
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| PubChem CID | 166632152 |
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| Molecular Formula | C26H34N3O9PS |
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| Molecular Weight | 595.61 g/mol |
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| Exact Mass | 595.18 |
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| IUPAC Name | N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
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| SMILES | CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](CC)CO)c2)n1)OCC |
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| InChI | InChI=1S/C26H34N3O9PS/c1-5-20(17-30)37-22-14-19(15-23(16-22)38-21-8-10-24(11-9-21)40(4,33)34)26(31)27-25-12-13-29(28-25)18-39(32,35-6-2)36-7-3/h8-16,20,30H,5-7,17-18H2,1-4H3,(H,27,28,31)/t20-/m0/s1 |
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| InChIKey | KTLWJJNFELXUNX-FQEVSTJZSA-N |
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| XLogP | 4.70 |
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| TPSA | 155.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.61 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 166632152) is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](CC)CO)c2)n1)OCC.
What is the InChIKey of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is KTLWJJNFELXUNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34N3O9PS/c1-5-20(17-30)37-22-14-19(15-23(16-22)38-21-8-10-24(11-9-21)40(4,33)34)26(31)27-25-12-13-29(28-25)18-39(32,35-6-2)36-7-3/h8-16,20,30H,5-7,17-18H2,1-4H3,(H,27,28,31)/t20-/m0/s1.
What are the key properties of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 595.61 g/mol, XLogP of 4.70, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 166632152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).