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

C15H12ClN5O6S2 — CID 15953784

IUPAC3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c1
InChIInChI=1S/C15H12ClN5O6S2/c16-13-19-14(17-9-3-1-5-11(7-9)28(22,23)24)21-15(20-13)18-10-4-2-6-12(8-10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)
InChIKeyJZQISQSLZYITJV-UHFFFAOYSA-N
MW457.88 g/mol
LogP2.51
Rot. Bonds6

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

3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 15953784) has the molecular formula C15H12ClN5O6S2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID15953784
Molecular FormulaC15H12ClN5O6S2
Molecular Weight457.88 g/mol
Exact Mass456.99
IUPAC Name3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c1
InChIInChI=1S/C15H12ClN5O6S2/c16-13-19-14(17-9-3-1-5-11(7-9)28(22,23)24)21-15(20-13)18-10-4-2-6-12(8-10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21)
InChIKeyJZQISQSLZYITJV-UHFFFAOYSA-N
XLogP2.51
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenesulfonamide, 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-
CID 10018880
Benzenesulfonic acid, 4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-, sodium salt (1:1)
CID 23678877
4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 73894059
2,4-Bis[(2-sulphophenyl)amino]-6-chloro-1,3,5-triazine
CID 85996770
4-[(4-Anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 24877657
1-[4-Chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
CID 155520314
1-(4-Anilino-6-chloro-1,3,5-triazin-2-yl)-3-(4-sulfamoylphenyl)urea
CID 155523406
4-(2,4-Dichloro-1,3,5-triazinylamino)benzenesulfonic acid
CID 27687
Benzenesulfonic acid, 2-amino-4-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)-, sodium salt (1:1)
CID 23684092
2-Amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine
CID 56927815
4,4'-Bis((4,6-diamino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid
CID 6437803
Benzenesulfonic acid, 3,3',3''-(1,3,5-triazine-2,4,6-triyltriimino)tris-
CID 122494

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 15953784) is 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c1.
What is the InChIKey of 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is JZQISQSLZYITJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O6S2/c16-13-19-14(17-9-3-1-5-11(7-9)28(22,23)24)21-15(20-13)18-10-4-2-6-12(8-10)29(25,26)27/h1-8H,(H,22,23,24)(H,25,26,27)(H2,17,18,19,20,21).
What are the key properties of 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 457.88 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 15953784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).