5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid

C17H15N3O8S — CID 135423090

IUPAC5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESO=C(O)CCC(=O)NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H15N3O8S/c21-14-6-3-11(9-13(14)17(25)26)19-18-10-1-4-12(5-2-10)29(27,28)20-15(22)7-8-16(23)24/h1-6,9,21H,7-8H2,(H,20,22)(H,23,24)(H,25,26)/b19-18+
InChIKeyAPJAZCDUSIQPFZ-VHEBQXMUSA-N
MW421.39 g/mol
LogP2.18
Rot. Bonds8

About 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 135423090) has the molecular formula C17H15N3O8S and a molecular weight of 421.39 g/mol. Its IUPAC name is 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID135423090
Molecular FormulaC17H15N3O8S
Molecular Weight421.39 g/mol
Exact Mass421.06
IUPAC Name5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESO=C(O)CCC(=O)NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C17H15N3O8S/c21-14-6-3-11(9-13(14)17(25)26)19-18-10-1-4-12(5-2-10)29(27,28)20-15(22)7-8-16(23)24/h1-6,9,21H,7-8H2,(H,20,22)(H,23,24)(H,25,26)/b19-18+
InChIKeyAPJAZCDUSIQPFZ-VHEBQXMUSA-N
XLogP2.18
TPSA182.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

5-[[4-(ethenylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 4076883
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
CID 173281834
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
CID 170854418
CID 170854418
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
CID 170844913
CID 170844913
CID 137177090
CID 137177090
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid (CID 135423090) is 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid is O=C(O)CCC(=O)NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is APJAZCDUSIQPFZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H15N3O8S/c21-14-6-3-11(9-13(14)17(25)26)19-18-10-1-4-12(5-2-10)29(27,28)20-15(22)7-8-16(23)24/h1-6,9,21H,7-8H2,(H,20,22)(H,23,24)(H,25,26)/b19-18+.
What are the key properties of 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 421.39 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 135423090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).