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

C15H13ClN6O6S2 — CID 21330516

IUPAC3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2ncnc(NNc3ccccc3S(=O)(=O)O)n2)c(Cl)c1
InChIInChI=1S/C15H13ClN6O6S2/c16-10-7-9(29(23,24)25)5-6-11(10)19-14-17-8-18-15(20-14)22-21-12-3-1-2-4-13(12)30(26,27)28/h1-8,21H,(H,23,24,25)(H,26,27,28)(H2,17,18,19,20,22)
InChIKeyDYYYPHNZJRCUJT-UHFFFAOYSA-N
MW472.89 g/mol
LogP2.20
Rot. Bonds7

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

3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 21330516) has the molecular formula C15H13ClN6O6S2 and a molecular weight of 472.89 g/mol. Its IUPAC name is 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID21330516
Molecular FormulaC15H13ClN6O6S2
Molecular Weight472.89 g/mol
Exact Mass472.00
IUPAC Name3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2ncnc(NNc3ccccc3S(=O)(=O)O)n2)c(Cl)c1
InChIInChI=1S/C15H13ClN6O6S2/c16-10-7-9(29(23,24)25)5-6-11(10)19-14-17-8-18-15(20-14)22-21-12-3-1-2-4-13(12)30(26,27)28/h1-8,21H,(H,23,24,25)(H,26,27,28)(H2,17,18,19,20,22)
InChIKeyDYYYPHNZJRCUJT-UHFFFAOYSA-N
XLogP2.20
TPSA183.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-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 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 21330516) is 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2ncnc(NNc3ccccc3S(=O)(=O)O)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is DYYYPHNZJRCUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O6S2/c16-10-7-9(29(23,24)25)5-6-11(10)19-14-17-8-18-15(20-14)22-21-12-3-1-2-4-13(12)30(26,27)28/h1-8,21H,(H,23,24,25)(H,26,27,28)(H2,17,18,19,20,22).
What are the key properties of 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 472.89 g/mol, XLogP of 2.20, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 21330516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).