4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C16H16N8O3S2 — CID 136677867

About 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 136677867) has the molecular formula C16H16N8O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
• PubChem CID: 136677867
• Molecular Formula: C16H16N8O3S2
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.08
• IUPAC Name: 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/c3c(N)sc(N)nc3=O)cc2)n1
• InChI: InChI=1S/C16H16N8O3S2/c1-8-7-9(2)20-16(19-8)24-29(26,27)11-5-3-10(4-6-11)22-23-12-13(17)28-15(18)21-14(12)25/h3-7H,17H2,1-2H3,(H2,18,21,25)(H,19,20,24)/b23-22+
• InChIKey: GQMNPDLWLKEMHY-GHVJWSGMSA-N
• XLogP: 2.29
• TPSA: 178.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?

The IUPAC name of 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 136677867) is 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N/c3c(N)sc(N)nc3=O)cc2)n1.

What is the InChIKey of 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?

The InChIKey is GQMNPDLWLKEMHY-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H16N8O3S2/c1-8-7-9(2)20-16(19-8)24-29(26,27)11-5-3-10(4-6-11)22-23-12-13(17)28-15(18)21-14(12)25/h3-7H,17H2,1-2H3,(H2,18,21,25)(H,19,20,24)/b23-22+.

What are the key properties of 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?

4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 432.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-diamino-4-oxo-1,3-thiazin-5-yl)diazenyl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 136677867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).