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

C15H12ClN5O4S — CID 57035254

IUPAC3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2ncnc(Nc3cc(Cl)ccc3O)n2)c1
InChIInChI=1S/C15H12ClN5O4S/c16-9-4-5-13(22)12(6-9)20-15-18-8-17-14(21-15)19-10-2-1-3-11(7-10)26(23,24)25/h1-8,22H,(H,23,24,25)(H2,17,18,19,20,21)
InChIKeyYIYVKJNZYYLBJG-UHFFFAOYSA-N
MW393.81 g/mol
LogP2.96
Rot. Bonds5

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

3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 57035254) has the molecular formula C15H12ClN5O4S and a molecular weight of 393.81 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID57035254
Molecular FormulaC15H12ClN5O4S
Molecular Weight393.81 g/mol
Exact Mass393.03
IUPAC Name3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(Nc2ncnc(Nc3cc(Cl)ccc3O)n2)c1
InChIInChI=1S/C15H12ClN5O4S/c16-9-4-5-13(22)12(6-9)20-15-18-8-17-14(21-15)19-10-2-1-3-11(7-10)26(23,24)25/h1-8,22H,(H,23,24,25)(H2,17,18,19,20,21)
InChIKeyYIYVKJNZYYLBJG-UHFFFAOYSA-N
XLogP2.96
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(5-chloro-2-hydroxyanilino)-4-hydroxynaphthalene-2-sulfonic acid
CID 174450871
3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340217
6-[[4-[(6-carboxynaphthalen-2-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-2-carboxylic acid
CID 58716243
2-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 147198923
3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560117
3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53340100
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
3-chloro-4-[[4-[2-(2-sulfophenyl)hydrazinyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 21330516
4-N-(4-chlorophenyl)-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 71095075
3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157285281
4-chloro-2-(pyridin-3-ylamino)phenol
CID 102179670
3-[[4-chloro-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 147109405

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 57035254) is 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1cccc(Nc2ncnc(Nc3cc(Cl)ccc3O)n2)c1.
What is the InChIKey of 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is YIYVKJNZYYLBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O4S/c16-9-4-5-13(22)12(6-9)20-15-18-8-17-14(21-15)19-10-2-1-3-11(7-10)26(23,24)25/h1-8,22H,(H,23,24,25)(H2,17,18,19,20,21).
What are the key properties of 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 393.81 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 57035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).