4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid

C19H17N3O6S2 — CID 168726206

IUPAC4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
SMILESC/N=N/c1ccc(N(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-20-21-14-2-4-15(5-3-14)22(16-6-10-18(11-7-16)29(23,24)25)17-8-12-19(13-9-17)30(26,27)28/h2-13H,1H3,(H,23,24,25)(H,26,27,28)/b21-20+
InChIKeyHMDJYCTUYKUHCW-QZQOTICOSA-N
MW447.49 g/mol
LogP4.36
Rot. Bonds6

About 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid

4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid (PubChem CID 168726206) has the molecular formula C19H17N3O6S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
PubChem CID168726206
Molecular FormulaC19H17N3O6S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC Name4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid
SMILESC/N=N/c1ccc(N(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C19H17N3O6S2/c1-20-21-14-2-4-15(5-3-14)22(16-6-10-18(11-7-16)29(23,24)25)17-8-12-19(13-9-17)30(26,27)28/h2-13H,1H3,(H,23,24,25)(H,26,27,28)/b21-20+
InChIKeyHMDJYCTUYKUHCW-QZQOTICOSA-N
XLogP4.36
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
4-(N-[4-(N,4-dimethylanilino)phenyl]-4-methylanilino)benzenesulfonic acid
CID 59222690
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
4,4''-(Diazoamino)dibenzenesulfonic acid disodium salt
CID 166600375
2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
CID 136880485
4-(N-(4-butan-2-ylphenyl)anilino)benzenesulfonic acid
CID 88869436
4-[butan-2-yl(nitroso)amino]benzenesulfonic acid
CID 54094483
CID 170845739
CID 170845739
4-[[4-(hexylamino)phenyl]diazenyl]benzenesulfonic acid
CID 100963290
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
potassium 4-(morpholin-4-yldiazenyl)benzenesulfonic acid
CID 126467905

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid?
The IUPAC name of 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid (CID 168726206) is 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid?
The canonical SMILES for 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid is C/N=N/c1ccc(N(c2ccc(S(=O)(=O)O)cc2)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid?
The InChIKey is HMDJYCTUYKUHCW-QZQOTICOSA-N. The full InChI is InChI=1S/C19H17N3O6S2/c1-20-21-14-2-4-15(5-3-14)22(16-6-10-18(11-7-16)29(23,24)25)17-8-12-19(13-9-17)30(26,27)28/h2-13H,1H3,(H,23,24,25)(H,26,27,28)/b21-20+.
What are the key properties of 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid?
4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid has a molecular weight of 447.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methyldiazenyl)-N-(4-sulfophenyl)anilino]benzenesulfonic acid is sourced from PubChem (CID 168726206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).