4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid

C23H18N4O5S — CID 142891530

IUPAC4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid
SMILESCc1ccnc(/N=N/c2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3c2O)c1
InChIInChI=1S/C23H18N4O5S/c1-14-10-11-24-21(12-14)26-25-19-13-20(17-4-2-3-5-18(17)22(19)28)33(31,32)27-16-8-6-15(7-9-16)23(29)30/h2-13,27-28H,1H3,(H,29,30)/b26-25+
InChIKeyJVLHYXGZSIIUSV-OCEACIFDSA-N
MW462.49 g/mol
LogP5.16
Rot. Bonds6

About 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid

4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid (PubChem CID 142891530) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid
PubChem CID142891530
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid
SMILESCc1ccnc(/N=N/c2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3c2O)c1
InChIInChI=1S/C23H18N4O5S/c1-14-10-11-24-21(12-14)26-25-19-13-20(17-4-2-3-5-18(17)22(19)28)33(31,32)27-16-8-6-15(7-9-16)23(29)30/h2-13,27-28H,1H3,(H,29,30)/b26-25+
InChIKeyJVLHYXGZSIIUSV-OCEACIFDSA-N
XLogP5.16
TPSA141.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-(phenylsulfamoyl)naphthalene-2-carboxylic acid
CID 126480790
4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzoic acid
CID 15839021
1-hydroxy-4-(naphthalen-2-ylsulfamoyl)naphthalene-2-carboxylic acid
CID 126480781
sodium 4-hydroxy-3-[[2-methyl-4-[(1-oxo-1-phenylpropan-2-yl)amino]phenyl]diazenyl]naphthalene-1-sulfonate
CID 135713844
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
2-hydroxy-4-methyl-N-phenylbenzenesulfonamide
CID 173356701
4-[[4-(pyridin-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic acid
CID 4918646
4-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 15944036
N-(3-benzamidophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 55868933
4-[(4-ethoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 39845076

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid (CID 142891530) is 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid is Cc1ccnc(/N=N/c2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3c2O)c1.
What is the InChIKey of 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid?
The InChIKey is JVLHYXGZSIIUSV-OCEACIFDSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-14-10-11-24-21(12-14)26-25-19-13-20(17-4-2-3-5-18(17)22(19)28)33(31,32)27-16-8-6-15(7-9-16)23(29)30/h2-13,27-28H,1H3,(H,29,30)/b26-25+.
What are the key properties of 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid?
4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid has a molecular weight of 462.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-3-[(4-methyl-2-pyridinyl)diazenyl]naphthalen-1-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 142891530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).