[[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium

C27H31ClN7O3S+ — CID 57448676

About [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium

[[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium (PubChem CID 57448676) has the molecular formula C27H31ClN7O3S+ and a molecular weight of 569.11 g/mol. Its IUPAC name is [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium
• PubChem CID: 57448676
• Molecular Formula: C27H31ClN7O3S+
• Molecular Weight: 569.11 g/mol
• Exact Mass: 568.19
• IUPAC Name: [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium
• SMILES: COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(NC(N(C)C)=[N+](C)C)ccc2C)c1
• InChI: InChI=1S/C27H30ClN7O3S/c1-17-11-12-18(29-27(34(2)3)35(4)5)15-24(17)39(36,37)33-26-25(30-21-9-7-8-10-22(21)31-26)32-23-16-19(38-6)13-14-20(23)28/h7-16H,1-6H3,(H2,30,31,32,33)/p+1
• InChIKey: OWBIPCLPQLTEBE-UHFFFAOYSA-O
• XLogP: 4.75
• TPSA: 111.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.11
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium?

The IUPAC name of [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium (CID 57448676) is [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium.

What is the SMILES notation for [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium?

The canonical SMILES for [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(NC(N(C)C)=[N+](C)C)ccc2C)c1.

What is the InChIKey of [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium?

The InChIKey is OWBIPCLPQLTEBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30ClN7O3S/c1-17-11-12-18(29-27(34(2)3)35(4)5)15-24(17)39(36,37)33-26-25(30-21-9-7-8-10-22(21)31-26)32-23-16-19(38-6)13-14-20(23)28/h7-16H,1-6H3,(H2,30,31,32,33)/p+1.

What are the key properties of [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium?

[[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 569.11 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 57448676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).