[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium

C28H22ClN8O4S+ — CID 175280002

About [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium

[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium (PubChem CID 175280002) has the molecular formula C28H22ClN8O4S+ and a molecular weight of 602.06 g/mol. Its IUPAC name is [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium.

Molecular Properties

• Compound Name: [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium
• PubChem CID: 175280002
• Molecular Formula: C28H22ClN8O4S+
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.12
• IUPAC Name: [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium
• SMILES: COc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=NCc3ccncc3)c2)S(=O)O)c1
• InChI: InChI=1S/C28H21ClN8O4S/c1-41-21-9-10-22(29)25(16-21)33-26-27(34-24-8-3-2-7-23(24)32-26)37(42(39)40)20-6-4-5-19(15-20)28(38)35-36-31-17-18-11-13-30-14-12-18/h2-16H,17H2,1H3,(H-,32,33,39,40)/p+1
• InChIKey: BITHOWLWMLWGQX-UHFFFAOYSA-O
• XLogP: 6.02
• TPSA: 156.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium?

The IUPAC name of [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium (CID 175280002) is [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium.

What is the SMILES notation for [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium?

The canonical SMILES for [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium is COc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=NCc3ccncc3)c2)S(=O)O)c1.

What is the InChIKey of [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium?

The InChIKey is BITHOWLWMLWGQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21ClN8O4S/c1-41-21-9-10-22(29)25(16-21)33-26-27(34-24-8-3-2-7-23(24)32-26)37(42(39)40)20-6-4-5-19(15-20)28(38)35-36-31-17-18-11-13-30-14-12-18/h2-16H,17H2,1H3,(H-,32,33,39,40)/p+1.

What are the key properties of [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium?

[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium has a molecular weight of 602.06 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium is sourced from PubChem (CID 175280002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).