3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid

C14H15N5O4S — CID 118689108

IUPAC3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid
SMILESCNS(=O)(=O)c1ccc(/N=N/c2c(N)cc(N)cc2C(=O)O)cc1
InChIInChI=1S/C14H15N5O4S/c1-17-24(22,23)10-4-2-9(3-5-10)18-19-13-11(14(20)21)6-8(15)7-12(13)16/h2-7,17H,15-16H2,1H3,(H,20,21)/b19-18+
InChIKeyJZRYLZCEDAFNIB-VHEBQXMUSA-N
MW349.37 g/mol
LogP1.87
Rot. Bonds5

About 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid

3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid (PubChem CID 118689108) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid
PubChem CID118689108
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid
SMILESCNS(=O)(=O)c1ccc(/N=N/c2c(N)cc(N)cc2C(=O)O)cc1
InChIInChI=1S/C14H15N5O4S/c1-17-24(22,23)10-4-2-9(3-5-10)18-19-13-11(14(20)21)6-8(15)7-12(13)16/h2-7,17H,15-16H2,1H3,(H,20,21)/b19-18+
InChIKeyJZRYLZCEDAFNIB-VHEBQXMUSA-N
XLogP1.87
TPSA160.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid?
The IUPAC name of 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid (CID 118689108) is 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid?
The canonical SMILES for 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid is CNS(=O)(=O)c1ccc(/N=N/c2c(N)cc(N)cc2C(=O)O)cc1.
What is the InChIKey of 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid?
The InChIKey is JZRYLZCEDAFNIB-VHEBQXMUSA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-17-24(22,23)10-4-2-9(3-5-10)18-19-13-11(14(20)21)6-8(15)7-12(13)16/h2-7,17H,15-16H2,1H3,(H,20,21)/b19-18+.
What are the key properties of 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid?
3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid has a molecular weight of 349.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-[[4-(methylsulfamoyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 118689108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).