About N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 58266185) 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)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
Molecular Properties
| Compound Name | N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
|---|
| PubChem CID | 58266185 |
|---|
| Molecular Formula | C25H32N3O8PS |
|---|
| Molecular Weight | 565.59 g/mol |
|---|
| Exact Mass | 565.16 |
|---|
| IUPAC Name | N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide |
|---|
| SMILES | CCOP(C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CCO)c2)n1 |
|---|
| InChI | InChI=1S/C25H32N3O8PS/c1-5-34-37(3,31)17-28-12-10-24(27-28)26-25(30)19-14-21(35-18(2)11-13-29)16-22(15-19)36-20-6-8-23(9-7-20)38(4,32)33/h6-10,12,14-16,18,29H,5,11,13,17H2,1-4H3,(H,26,27,30)/t18-,37?/m0/s1 |
|---|
| InChIKey | WHWRDEXGSYVSNE-QQAAXJEMSA-N |
|---|
| XLogP | 4.38 |
|---|
| TPSA | 146.05 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 565.59 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 58266185) is N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCOP(C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CCO)c2)n1.
What is the InChIKey of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is WHWRDEXGSYVSNE-QQAAXJEMSA-N. The full InChI is InChI=1S/C25H32N3O8PS/c1-5-34-37(3,31)17-28-12-10-24(27-28)26-25(30)19-14-21(35-18(2)11-13-29)16-22(15-19)36-20-6-8-23(9-7-20)38(4,32)33/h6-10,12,14-16,18,29H,5,11,13,17H2,1-4H3,(H,26,27,30)/t18-,37?/m0/s1.
What are the key properties of N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 565.59 g/mol, XLogP of 4.38, 13 rotatable bonds, 2 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)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 58266185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).