2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

C28H25N7O2S — CID 122690767

About 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 122690767) has the molecular formula C28H25N7O2S and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
• PubChem CID: 122690767
• Molecular Formula: C28H25N7O2S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
• SMILES: Cn1cc(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1
• InChI: InChI=1S/C28H25N7O2S/c1-34-12-9-20-7-8-21(13-26(20)34)23-14-22(15-25-28(23)30-11-10-29-25)33-24-5-3-4-6-27(24)38(36,37)32-17-19-16-31-35(2)18-19/h3-16,18,32-33H,17H2,1-2H3
• InChIKey: YVGDGXFXWQBIJR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?

The IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide (CID 122690767) is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?

The canonical SMILES for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is Cn1cc(CNS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)cn1.

What is the InChIKey of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?

The InChIKey is YVGDGXFXWQBIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2S/c1-34-12-9-20-7-8-21(13-26(20)34)23-14-22(15-25-28(23)30-11-10-29-25)33-24-5-3-4-6-27(24)38(36,37)32-17-19-16-31-35(2)18-19/h3-16,18,32-33H,17H2,1-2H3.

What are the key properties of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide?

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 523.62 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 122690767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).