4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid

C13H13N3O3S — CID 54536632

IUPAC4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESCNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H13N3O3S/c1-14-10-2-4-11(5-3-10)15-16-12-6-8-13(9-7-12)20(17,18)19/h2-9,14H,1H3,(H,17,18,19)/b16-15+
InChIKeyZAFYLUMZTQWWOU-FOCLMDBBSA-N
MW291.33 g/mol
LogP3.39
Rot. Bonds4

About 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid

4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 54536632) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
PubChem CID54536632
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
SMILESCNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C13H13N3O3S/c1-14-10-2-4-11(5-3-10)15-16-12-6-8-13(9-7-12)20(17,18)19/h2-9,14H,1H3,(H,17,18,19)/b16-15+
InChIKeyZAFYLUMZTQWWOU-FOCLMDBBSA-N
XLogP3.39
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,4''-(Diazoamino)dibenzenesulfonic acid disodium salt
CID 166600375
4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
CID 168726206
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
N-methyl-4-(methyldiazenyl)aniline
CID 23569166
5-[[4-(methylamino)phenyl]diazenyl]benzene-1,3-dicarboxylic acid
CID 21351282
ethane;N-methyl-4-phenyldiazenylaniline
CID 90785372
CID 170845739
CID 170845739
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
potassium 4-(morpholin-4-yldiazenyl)benzenesulfonic acid
CID 126467905
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
N-methyl-4-(methylamino)benzenesulfonamide
CID 15049669

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid (CID 54536632) is 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid is CNc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is ZAFYLUMZTQWWOU-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-14-10-2-4-11(5-3-10)15-16-12-6-8-13(9-7-12)20(17,18)19/h2-9,14H,1H3,(H,17,18,19)/b16-15+.
What are the key properties of 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid?
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 291.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 54536632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).