5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid

C26H23N3O5S — CID 135854936

IUPAC5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid
SMILESCc1ccc(C)c(/N=N/c2c(S(=O)(=O)O)cc3c(C)ccc(NC(=O)c4ccccc4)c3c2O)c1
InChIInChI=1S/C26H23N3O5S/c1-15-9-10-17(3)21(13-15)28-29-24-22(35(32,33)34)14-19-16(2)11-12-20(23(19)25(24)30)27-26(31)18-7-5-4-6-8-18/h4-14,30H,1-3H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyBZGLLZJHJUAWHZ-ZQHSETAFSA-N
MW489.55 g/mol
LogP6.39
Rot. Bonds5

About 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid

5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid (PubChem CID 135854936) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid
PubChem CID135854936
Molecular FormulaC26H23N3O5S
Molecular Weight489.55 g/mol
Exact Mass489.14
IUPAC Name5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid
SMILESCc1ccc(C)c(/N=N/c2c(S(=O)(=O)O)cc3c(C)ccc(NC(=O)c4ccccc4)c3c2O)c1
InChIInChI=1S/C26H23N3O5S/c1-15-9-10-17(3)21(13-15)28-29-24-22(35(32,33)34)14-19-16(2)11-12-20(23(19)25(24)30)27-26(31)18-7-5-4-6-8-18/h4-14,30H,1-3H3,(H,27,31)(H,32,33,34)/b29-28+
InChIKeyBZGLLZJHJUAWHZ-ZQHSETAFSA-N
XLogP6.39
TPSA128.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[7-[(2,4-dimethylphenyl)diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-1-yl]benzamide
CID 135698143
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
3-[(5-amino-2-sulfophenyl)diazenyl]-5-benzamido-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135753287
CID 170843193
CID 170843193
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
5-amino-6-[(2-chloro-4-methyl-6-sulfophenyl)diazenyl]-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 135714491
4-benzamido-5-hydroxy-6-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-1-sulfonic acid;bis(sulfur trioxide)
CID 163992828
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 158289425
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid?
The IUPAC name of 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid (CID 135854936) is 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid.
What is the SMILES notation for 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid?
The canonical SMILES for 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid is Cc1ccc(C)c(/N=N/c2c(S(=O)(=O)O)cc3c(C)ccc(NC(=O)c4ccccc4)c3c2O)c1.
What is the InChIKey of 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid?
The InChIKey is BZGLLZJHJUAWHZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-15-9-10-17(3)21(13-15)28-29-24-22(35(32,33)34)14-19-16(2)11-12-20(23(19)25(24)30)27-26(31)18-7-5-4-6-8-18/h4-14,30H,1-3H3,(H,27,31)(H,32,33,34)/b29-28+.
What are the key properties of 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid?
5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid has a molecular weight of 489.55 g/mol, XLogP of 6.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-3-[(2,5-dimethylphenyl)diazenyl]-4-hydroxy-8-methylnaphthalene-2-sulfonic acid is sourced from PubChem (CID 135854936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).