3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

C17H19N3O6S — CID 59482276

IUPAC3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C17H19N3O6S/c1-11-8-14(18)16(26-6-3-7-27(23,24)25)10-15(11)20-19-13-5-2-4-12(9-13)17(21)22/h2,4-5,8-10H,3,6-7,18H2,1H3,(H,21,22)(H,23,24,25)/b20-19+
InChIKeyZJFQBCGPIYNWMC-FMQUCBEESA-N
MW393.42 g/mol
LogP3.35
Rot. Bonds8

About 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid

3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (PubChem CID 59482276) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
PubChem CID59482276
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C17H19N3O6S/c1-11-8-14(18)16(26-6-3-7-27(23,24)25)10-15(11)20-19-13-5-2-4-12(9-13)17(21)22/h2,4-5,8-10H,3,6-7,18H2,1H3,(H,21,22)(H,23,24,25)/b20-19+
InChIKeyZJFQBCGPIYNWMC-FMQUCBEESA-N
XLogP3.35
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The IUPAC name of 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid (CID 59482276) is 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
The InChIKey is ZJFQBCGPIYNWMC-FMQUCBEESA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-11-8-14(18)16(26-6-3-7-27(23,24)25)10-15(11)20-19-13-5-2-4-12(9-13)17(21)22/h2,4-5,8-10H,3,6-7,18H2,1H3,(H,21,22)(H,23,24,25)/b20-19+.
What are the key properties of 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid?
3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid has a molecular weight of 393.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 59482276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).