2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate

C26H20N6O8S — CID 2307717

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
• PubChem CID: 2307717
• Molecular Formula: C26H20N6O8S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.11
• IUPAC Name: 2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 3,5-dinitrobenzoate
• SMILES: Cc1ccc(S(=O)(=O)c2c(N)n(CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1
• 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
• InChIKey: HOMVKENBBQXQOI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 203.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).