About [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate
[3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate (PubChem CID 18971510) has the molecular formula C22H16Cl2N3O10PS
and a molecular weight of 616.33 g/mol. Its IUPAC name is [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate.
Molecular Properties
| Compound Name | [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate |
|---|
| PubChem CID | 18971510 |
|---|
| Molecular Formula | C22H16Cl2N3O10PS |
|---|
| Molecular Weight | 616.33 g/mol |
|---|
| Exact Mass | 614.97 |
|---|
| IUPAC Name | [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate |
|---|
| SMILES | O=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1cccc(OOP(=O)(O)O)c1 |
|---|
| InChI | InChI=1S/C22H16Cl2N3O10PS/c23-13-4-7-17(8-5-13)39(34,35)27-21(29)18-9-6-14(24)10-19(18)26(22(27)30)12-20(28)25-15-2-1-3-16(11-15)36-37-38(31,32)33/h1-11H,12H2,(H,25,28)(H2,31,32,33) |
|---|
| InChIKey | VNJHTTDYLLFEIT-UHFFFAOYSA-N |
|---|
| XLogP | 2.75 |
|---|
| TPSA | 183.23 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 616.33 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate 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 [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate?
The IUPAC name of [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate (CID 18971510) is [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate.
What is the SMILES notation for [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate?
The canonical SMILES for [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate is O=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1cccc(OOP(=O)(O)O)c1.
What is the InChIKey of [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate?
The InChIKey is VNJHTTDYLLFEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N3O10PS/c23-13-4-7-17(8-5-13)39(34,35)27-21(29)18-9-6-14(24)10-19(18)26(22(27)30)12-20(28)25-15-2-1-3-16(11-15)36-37-38(31,32)33/h1-11H,12H2,(H,25,28)(H2,31,32,33).
What are the key properties of [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate?
[3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate has a molecular weight of 616.33 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetyl]amino]phenoxy] dihydrogen phosphate is sourced from PubChem (CID 18971510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).