5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

C23H19N5O6S2 — CID 175879897

IUPAC5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccc(N(Nc2ccccc2)c2ncncn2)cc1S(=O)(=O)O
InChIInChI=1S/C23H19N5O6S2/c29-35(30,31)21-9-5-4-6-17(21)10-11-18-12-13-20(14-22(18)36(32,33)34)28(23-25-15-24-16-26-23)27-19-7-2-1-3-8-19/h1-16,27H,(H,29,30,31)(H,32,33,34)
InChIKeyBWJKMTMCOOBOOV-UHFFFAOYSA-N
MW525.57 g/mol
LogP3.70
Rot. Bonds8

About 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 175879897) has the molecular formula C23H19N5O6S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID175879897
Molecular FormulaC23H19N5O6S2
Molecular Weight525.57 g/mol
Exact Mass525.08
IUPAC Name5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C=Cc1ccc(N(Nc2ccccc2)c2ncncn2)cc1S(=O)(=O)O
InChIInChI=1S/C23H19N5O6S2/c29-35(30,31)21-9-5-4-6-17(21)10-11-18-12-13-20(14-22(18)36(32,33)34)28(23-25-15-24-16-26-23)27-19-7-2-1-3-8-19/h1-16,27H,(H,29,30,31)(H,32,33,34)
InChIKeyBWJKMTMCOOBOOV-UHFFFAOYSA-N
XLogP3.70
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 175879897) is 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1C=Cc1ccc(N(Nc2ccccc2)c2ncncn2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is BWJKMTMCOOBOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6S2/c29-35(30,31)21-9-5-4-6-17(21)10-11-18-12-13-20(14-22(18)36(32,33)34)28(23-25-15-24-16-26-23)27-19-7-2-1-3-8-19/h1-16,27H,(H,29,30,31)(H,32,33,34).
What are the key properties of 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 525.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[anilino(1,3,5-triazin-2-yl)amino]-2-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 175879897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).