5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid

C18H14N4O8S2 — CID 170455182

IUPAC5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OS(=O)(=O)O
InChIInChI=1S/C18H14N4O8S2/c23-18(24)15-11-13(6-9-16(15)30-32(27,28)29)21-20-12-4-7-14(8-5-12)31(25,26)22-17-3-1-2-10-19-17/h1-11H,(H,19,22)(H,23,24)(H,27,28,29)/b21-20+
InChIKeyMQGXOHHEPYGWHK-QZQOTICOSA-N
MW478.46 g/mol
LogP3.18
Rot. Bonds8

About 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid

5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid (PubChem CID 170455182) has the molecular formula C18H14N4O8S2 and a molecular weight of 478.46 g/mol. Its IUPAC name is 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid.

Molecular Properties

Compound Name5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
PubChem CID170455182
Molecular FormulaC18H14N4O8S2
Molecular Weight478.46 g/mol
Exact Mass478.03
IUPAC Name5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid
SMILESO=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OS(=O)(=O)O
InChIInChI=1S/C18H14N4O8S2/c23-18(24)15-11-13(6-9-16(15)30-32(27,28)29)21-20-12-4-7-14(8-5-12)31(25,26)22-17-3-1-2-10-19-17/h1-11H,(H,19,22)(H,23,24)(H,27,28,29)/b21-20+
InChIKeyMQGXOHHEPYGWHK-QZQOTICOSA-N
XLogP3.18
TPSA184.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

4-[(4-hydroxy-3-propanoylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 167078695
3-[2-(ethylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 150121032
4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide;2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 174831495
[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] octanoate;ethane
CID 144798775
2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl](14C)benzoic acid
CID 136795422
(2-oxo-2-piperazin-1-ylethyl) 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoate
CID 154966021
4-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 72735611
3-[2-(dibutylamino)-2-oxoethyl]-2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 150955882
[2-(cyclopropylmethylamino)-2-oxoethyl] 2-hydroxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoate
CID 154966023
[2-acetyl-4-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]phenyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;methanethiol
CID 144798807
5-amino-2-[[2-pentanoyloxy-5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoyl]amino]-5-sulfanylidenepentanoic acid
CID 90323434
4-[[4-(pyridin-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic acid
CID 4918646

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid?
The IUPAC name of 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid (CID 170455182) is 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid.
What is the SMILES notation for 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid?
The canonical SMILES for 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid is O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OS(=O)(=O)O.
What is the InChIKey of 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid?
The InChIKey is MQGXOHHEPYGWHK-QZQOTICOSA-N. The full InChI is InChI=1S/C18H14N4O8S2/c23-18(24)15-11-13(6-9-16(15)30-32(27,28)29)21-20-12-4-7-14(8-5-12)31(25,26)22-17-3-1-2-10-19-17/h1-11H,(H,19,22)(H,23,24)(H,27,28,29)/b21-20+.
What are the key properties of 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid?
5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid has a molecular weight of 478.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]-2-sulfooxybenzoic acid is sourced from PubChem (CID 170455182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).