4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

C25H19ClN6O5S — CID 54258240

About 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 54258240) has the molecular formula C25H19ClN6O5S and a molecular weight of 550.98 g/mol. Its IUPAC name is 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
• PubChem CID: 54258240
• Molecular Formula: C25H19ClN6O5S
• Molecular Weight: 550.98 g/mol
• Exact Mass: 550.08
• IUPAC Name: 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
• SMILES: Cc1nc(Cl)nc(Nc2cc(Nc3cc(C)c(N)c4c3C(=O)c3ccccc3C4=O)ccc2S(=O)(=O)O)n1
• InChI: InChI=1S/C25H19ClN6O5S/c1-11-9-17(19-20(21(11)27)23(34)15-6-4-3-5-14(15)22(19)33)30-13-7-8-18(38(35,36)37)16(10-13)31-25-29-12(2)28-24(26)32-25/h3-10,30H,27H2,1-2H3,(H,35,36,37)(H,28,29,31,32)
• InChIKey: CCVBZHXUCAMQJI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 177.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.98
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

The IUPAC name of 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 54258240) is 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

What is the SMILES notation for 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

The canonical SMILES for 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is Cc1nc(Cl)nc(Nc2cc(Nc3cc(C)c(N)c4c3C(=O)c3ccccc3C4=O)ccc2S(=O)(=O)O)n1.

What is the InChIKey of 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

The InChIKey is CCVBZHXUCAMQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O5S/c1-11-9-17(19-20(21(11)27)23(34)15-6-4-3-5-14(15)22(19)33)30-13-7-8-18(38(35,36)37)16(10-13)31-25-29-12(2)28-24(26)32-25/h3-10,30H,27H2,1-2H3,(H,35,36,37)(H,28,29,31,32).

What are the key properties of 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?

4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 550.98 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 54258240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).