4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid

C9H11N3O5S — CID 118715302

IUPAC4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid
SMILESNNC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N3O5S/c10-12-9(14)5-8(13)11-6-1-3-7(4-2-6)18(15,16)17/h1-4H,5,10H2,(H,11,13)(H,12,14)(H,15,16,17)
InChIKeyIUYUGXHHCXGLOO-UHFFFAOYSA-N
MW273.27 g/mol
LogP-0.75
Rot. Bonds4

About 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid

4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid (PubChem CID 118715302) has the molecular formula C9H11N3O5S and a molecular weight of 273.27 g/mol. Its IUPAC name is 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid
PubChem CID118715302
Molecular FormulaC9H11N3O5S
Molecular Weight273.27 g/mol
Exact Mass273.04
IUPAC Name4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid
SMILESNNC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N3O5S/c10-12-9(14)5-8(13)11-6-1-3-7(4-2-6)18(15,16)17/h1-4H,5,10H2,(H,11,13)(H,12,14)(H,15,16,17)
InChIKeyIUYUGXHHCXGLOO-UHFFFAOYSA-N
XLogP-0.75
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid (CID 118715302) is 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid is NNC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid?
The InChIKey is IUYUGXHHCXGLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S/c10-12-9(14)5-8(13)11-6-1-3-7(4-2-6)18(15,16)17/h1-4H,5,10H2,(H,11,13)(H,12,14)(H,15,16,17).
What are the key properties of 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid?
4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid has a molecular weight of 273.27 g/mol, XLogP of -0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydrazinyl-3-oxopropanoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 118715302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).