2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid

C13H12N4O4S — CID 90975639

IUPAC2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid
SMILESNC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C13H12N4O4S/c14-13(18)10-5-6-12(15-7-10)17-16-8-9-3-1-2-4-11(9)22(19,20)21/h1-7H,8H2,(H2,14,18)(H,19,20,21)/b17-16+
InChIKeyGOAGFYKRSGUHIJ-WUKNDPDISA-N
MW320.33 g/mol
LogP1.71
Rot. Bonds5

About 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid

2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid (PubChem CID 90975639) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid
PubChem CID90975639
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid
SMILESNC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C13H12N4O4S/c14-13(18)10-5-6-12(15-7-10)17-16-8-9-3-1-2-4-11(9)22(19,20)21/h1-7H,8H2,(H2,14,18)(H,19,20,21)/b17-16+
InChIKeyGOAGFYKRSGUHIJ-WUKNDPDISA-N
XLogP1.71
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

S-[2-[6-(benzenesulfonamido)-3-pyridinyl]-2-oxoethyl] ethanethioate
CID 44571987
N-(4-methylphenyl)sulfonylpyridine-3-carboxamide
CID 1500232
N-(phenylsulfonyl)pyridine-3-carboxamide
CID 1500233
6-(benzenesulfonamido)-5-fluoro-N-hydroxypyridine-3-carboxamide
CID 156213735
3-((Phenylsulfonyl)oxy)pyrido(2,3-d)pyrimidine-2,4(1H,3H)-dione
CID 265565
6-[(4-Aminophenyl)sulfonylamino]pyridine-3-carboxamide
CID 234715
4-[[2-(Dimethylamino)-3-pyridinyl]methylsulfamoyl]benzamide
CID 45819721
2-(3-Sulfamoylanilino)pyridine-3-carboxamide
CID 134158344
(6-Aminopyridin-3-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 59161342
2-[(3,4-Difluorophenyl)methyl-(trifluoromethylsulfonyl)amino]pyridine-3-carboxamide
CID 140591690
6-amino-5-sulfamoyl-N-(3,4,5-trifluorophenyl)pyridine-3-carboxamide
CID 146301421
2-[(E)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzenesulfonic acid;2,2,2-trifluoroacetic acid
CID 172923582

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid (CID 90975639) is 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid is NC(=O)c1ccc(/N=N/Cc2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid?
The InChIKey is GOAGFYKRSGUHIJ-WUKNDPDISA-N. The full InChI is InChI=1S/C13H12N4O4S/c14-13(18)10-5-6-12(15-7-10)17-16-8-9-3-1-2-4-11(9)22(19,20)21/h1-7H,8H2,(H2,14,18)(H,19,20,21)/b17-16+.
What are the key properties of 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid?
2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid has a molecular weight of 320.33 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 90975639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).