About 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate (PubChem CID 2307717) has the molecular formula C26H20N6O8S
and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate.
Molecular Properties
| Compound Name | 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate |
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| PubChem CID | 2307717 |
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| Molecular Formula | C26H20N6O8S |
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| Molecular Weight | 576.55 g/mol |
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| Exact Mass | 576.11 |
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| IUPAC Name | 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate |
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| SMILES | Cc1ccc(S(=O)(=O)c2c(N)n(CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1 |
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| InChI | InChI=1S/C26H20N6O8S/c1-15-6-8-19(9-7-15)41(38,39)23-22-25(29-21-5-3-2-4-20(21)28-22)30(24(23)27)10-11-40-26(33)16-12-17(31(34)35)14-18(13-16)32(36)37/h2-9,12-14H,10-11,27H2,1H3 |
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| InChIKey | HOMVKENBBQXQOI-UHFFFAOYSA-N |
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| XLogP | 3.98 |
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| TPSA | 203.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.55 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
The IUPAC name of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate (CID 2307717) is 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate.
What is the SMILES notation for 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
The canonical SMILES for 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate is Cc1ccc(S(=O)(=O)c2c(N)n(CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
The InChIKey is HOMVKENBBQXQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O8S/c1-15-6-8-19(9-7-15)41(38,39)23-22-25(29-21-5-3-2-4-20(21)28-22)30(24(23)27)10-11-40-26(33)16-12-17(31(34)35)14-18(13-16)32(36)37/h2-9,12-14H,10-11,27H2,1H3.
What are the key properties of 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate?
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate has a molecular weight of 576.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate is sourced from PubChem (CID 2307717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).