About N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 59649377) has the molecular formula C25H32N3O8PS
and a molecular weight of 565.59 g/mol. Its IUPAC name is N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
Molecular Properties
| Compound Name | N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
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| PubChem CID | 59649377 |
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| Molecular Formula | C25H32N3O8PS |
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| Molecular Weight | 565.59 g/mol |
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| Exact Mass | 565.16 |
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| IUPAC Name | N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
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| SMILES | CCO[P@](C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1 |
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| InChI | InChI=1S/C25H32N3O8PS/c1-6-34-37(4,30)17-28-12-11-24(27-28)26-25(29)19-13-21(35-18(2)16-33-3)15-22(14-19)36-20-7-9-23(10-8-20)38(5,31)32/h7-15,18H,6,16-17H2,1-5H3,(H,26,27,29)/t18-,37-/m0/s1 |
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| InChIKey | RMIUJLWMACFCDS-WWWOGFAISA-N |
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| XLogP | 4.65 |
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| TPSA | 135.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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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 | 565.59 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 59649377) is N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCO[P@](C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1.
What is the InChIKey of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is RMIUJLWMACFCDS-WWWOGFAISA-N. The full InChI is InChI=1S/C25H32N3O8PS/c1-6-34-37(4,30)17-28-12-11-24(27-28)26-25(29)19-13-21(35-18(2)16-33-3)15-22(14-19)36-20-7-9-23(10-8-20)38(5,31)32/h7-15,18H,6,16-17H2,1-5H3,(H,26,27,29)/t18-,37-/m0/s1.
What are the key properties of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 565.59 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 59649377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).