2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid

C13H13N3O9S3 — CID 172851952

IUPAC2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCc1c(/N=N/c2ccccc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1S(=O)(=O)O
InChIInChI=1S/C13H13N3O9S3/c1-7-9(16-15-8-4-2-3-5-10(8)26(17,18)19)6-11(27(20,21)22)12(14)13(7)28(23,24)25/h2-6H,14H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)/b16-15+
InChIKeyYEOCVQFHJXAXGQ-FOCLMDBBSA-N
MW451.46 g/mol
LogP1.73
Rot. Bonds5

About 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid

2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid (PubChem CID 172851952) has the molecular formula C13H13N3O9S3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
PubChem CID172851952
Molecular FormulaC13H13N3O9S3
Molecular Weight451.46 g/mol
Exact Mass450.98
IUPAC Name2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCc1c(/N=N/c2ccccc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1S(=O)(=O)O
InChIInChI=1S/C13H13N3O9S3/c1-7-9(16-15-8-4-2-3-5-10(8)26(17,18)19)6-11(27(20,21)22)12(14)13(7)28(23,24)25/h2-6H,14H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)/b16-15+
InChIKeyYEOCVQFHJXAXGQ-FOCLMDBBSA-N
XLogP1.73
TPSA213.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methoxydiazenyl)benzenesulfonic acid
CID 88514603
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
3-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 88516198
5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
CID 144788097
8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 122680887
3-hydrazinyl-2-methyl-6-[(2-methylphenyl)diazenyl]benzenesulfonic acid
CID 57182085
5-phenyldiazenylbenzene-1,2,3,4-tetrasulfonic acid
CID 178182870
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
2-[[5-amino-3-methyl-1-(3-sulfophenyl)pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 136795257
2-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 20741761
5-amino-4-hydroxy-3-[(3-methylphenyl)diazenyl]-6-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137095404
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid (CID 172851952) is 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid is Cc1c(/N=N/c2ccccc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is YEOCVQFHJXAXGQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H13N3O9S3/c1-7-9(16-15-8-4-2-3-5-10(8)26(17,18)19)6-11(27(20,21)22)12(14)13(7)28(23,24)25/h2-6H,14H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)/b16-15+.
What are the key properties of 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid?
2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 451.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-[(2-sulfophenyl)diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 172851952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).