2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C16H14N8O6S2 — CID 57111952

About 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 57111952) has the molecular formula C16H14N8O6S2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 57111952
• Molecular Formula: C16H14N8O6S2
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.05
• IUPAC Name: 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: N#CNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1
• InChI: InChI=1S/C16H14N8O6S2/c17-8-19-14-22-15(20-9-1-4-11(5-2-9)31(25,26)27)24-16(23-14)21-10-3-6-13(12(18)7-10)32(28,29)30/h1-7H,18H2,(H,25,26,27)(H,28,29,30)(H3,19,20,21,22,23,24)
• InChIKey: UILZODDCXJWHSR-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 233.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 57111952) is 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is N#CNc1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)n1.

What is the InChIKey of 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is UILZODDCXJWHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8O6S2/c17-8-19-14-22-15(20-9-1-4-11(5-2-9)31(25,26)27)24-16(23-14)21-10-3-6-13(12(18)7-10)32(28,29)30/h1-7H,18H2,(H,25,26,27)(H,28,29,30)(H3,19,20,21,22,23,24).

What are the key properties of 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 478.47 g/mol, XLogP of 1.33, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 57111952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).