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

C15H13ClN6O6S2 — CID 11113488

IUPAC2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESNc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C15H13ClN6O6S2/c16-13-20-14(18-8-1-4-10(5-2-8)29(23,24)25)22-15(21-13)19-9-3-6-12(11(17)7-9)30(26,27)28/h1-7H,17H2,(H,23,24,25)(H,26,27,28)(H2,18,19,20,21,22)
InChIKeyRUQNGGRJWIRHFN-UHFFFAOYSA-N
MW472.89 g/mol
LogP2.09
Rot. Bonds6

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

2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 11113488) has the molecular formula C15H13ClN6O6S2 and a molecular weight of 472.89 g/mol. Its IUPAC name is 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID11113488
Molecular FormulaC15H13ClN6O6S2
Molecular Weight472.89 g/mol
Exact Mass472.00
IUPAC Name2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESNc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C15H13ClN6O6S2/c16-13-20-14(18-8-1-4-10(5-2-8)29(23,24)25)22-15(21-13)19-9-3-6-12(11(17)7-9)30(26,27)28/h1-7H,17H2,(H,23,24,25)(H,26,27,28)(H2,18,19,20,21,22)
InChIKeyRUQNGGRJWIRHFN-UHFFFAOYSA-N
XLogP2.09
TPSA197.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[4-chloro-6-(4-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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 11113488) is 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Nc1cc(Nc2nc(Cl)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)ccc1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is RUQNGGRJWIRHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O6S2/c16-13-20-14(18-8-1-4-10(5-2-8)29(23,24)25)22-15(21-13)19-9-3-6-12(11(17)7-9)30(26,27)28/h1-7H,17H2,(H,23,24,25)(H,26,27,28)(H2,18,19,20,21,22).
What are the key properties of 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 472.89 g/mol, XLogP of 2.09, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 11113488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).