2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid

C13H14N4O3S — CID 58820481

IUPAC2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid
SMILESCNc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccccc1
InChIInChI=1S/C13H14N4O3S/c1-15-11-7-10(14)13(21(18,19)20)8-12(11)17-16-9-5-3-2-4-6-9/h2-8,15H,14H2,1H3,(H,18,19,20)/b17-16+
InChIKeyVJUXLMOXZZJHMK-WUKNDPDISA-N
MW306.35 g/mol
LogP2.97
Rot. Bonds4

About 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid

2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid (PubChem CID 58820481) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid
PubChem CID58820481
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid
SMILESCNc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccccc1
InChIInChI=1S/C13H14N4O3S/c1-15-11-7-10(14)13(21(18,19)20)8-12(11)17-16-9-5-3-2-4-6-9/h2-8,15H,14H2,1H3,(H,18,19,20)/b17-16+
InChIKeyVJUXLMOXZZJHMK-WUKNDPDISA-N
XLogP2.97
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-phenyldiazenylbenzene-1,2,3,4-tetrasulfonic acid
CID 178182870
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
4-acetamido-2-amino-5-[[4-(3-sulfooxypropyl)phenyl]diazenyl]benzenesulfonic acid
CID 22976344
2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid
CID 140963076
3-[[4-[(2-amino-5-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136855575
5-[(4-amino-2-methyl-5-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
CID 154320120
8-amino-5-[(3-methyl-4-phenyldiazenylphenyl)diazenyl]naphthalene-1-sulfonic acid;sulfur trioxide
CID 158523650
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858618

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid?
The IUPAC name of 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid (CID 58820481) is 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid?
The canonical SMILES for 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid is CNc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccccc1.
What is the InChIKey of 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid?
The InChIKey is VJUXLMOXZZJHMK-WUKNDPDISA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-15-11-7-10(14)13(21(18,19)20)8-12(11)17-16-9-5-3-2-4-6-9/h2-8,15H,14H2,1H3,(H,18,19,20)/b17-16+.
What are the key properties of 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid?
2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid has a molecular weight of 306.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(methylamino)-5-phenyldiazenylbenzenesulfonic acid is sourced from PubChem (CID 58820481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).