About 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid (PubChem CID 59435189) has the molecular formula C28H31N3O11S2
and a molecular weight of 649.70 g/mol. Its IUPAC name is 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid |
|---|
| PubChem CID | 59435189 |
|---|
| Molecular Formula | C28H31N3O11S2 |
|---|
| Molecular Weight | 649.70 g/mol |
|---|
| Exact Mass | 649.14 |
|---|
| IUPAC Name | 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid |
|---|
| SMILES | [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCOCCOCCOC)c3oc-2c1S(=O)(=O)O |
|---|
| InChI | InChI=1S/C28H31N3O11S2/c1-39-13-14-41-16-15-40-12-4-11-31-43(34,35)26-21(29)9-7-19-23(17-5-2-3-6-18(17)28(32)33)20-8-10-22(30)27(44(36,37)38)25(20)42-24(19)26/h2-3,5-10,30-31H,4,11-16,29H2,1H3,(H,32,33)(H,36,37,38)/b30-22+ |
|---|
| InChIKey | XKQIZRJKPKDUON-JBASAIQMSA-N |
|---|
| XLogP | 2.56 |
|---|
| TPSA | 228.54 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 649.70 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Analyze 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid 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 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid (CID 59435189) is 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid is [H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCOCCOCCOC)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
The InChIKey is XKQIZRJKPKDUON-JBASAIQMSA-N. The full InChI is InChI=1S/C28H31N3O11S2/c1-39-13-14-41-16-15-40-12-4-11-31-43(34,35)26-21(29)9-7-19-23(17-5-2-3-6-18(17)28(32)33)20-8-10-22(30)27(44(36,37)38)25(20)42-24(19)26/h2-3,5-10,30-31H,4,11-16,29H2,1H3,(H,32,33)(H,36,37,38)/b30-22+.
What are the key properties of 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid?
2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid has a molecular weight of 649.70 g/mol, XLogP of 2.56, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-6-imino-4-[3-[2-(2-methoxyethoxy)ethoxy]propylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 59435189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).