4-acetamido-2-aminobenzenesulfonic acid

C8H10N2O4S — CID 6939

IUPAC4-acetamido-2-aminobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyFOINSAWEWXUXPQ-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.47
Rot. Bonds2

About 4-acetamido-2-aminobenzenesulfonic acid

4-acetamido-2-aminobenzenesulfonic acid (PubChem CID 6939) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is 4-acetamido-2-aminobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetamido-2-aminobenzenesulfonic acid
PubChem CID6939
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name4-acetamido-2-aminobenzenesulfonic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)O)c(N)c1
InChIInChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
InChIKeyFOINSAWEWXUXPQ-UHFFFAOYSA-N
XLogP0.47
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-acetamido-2-aminobenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-aminobenzenesulfonic acid?
The IUPAC name of 4-acetamido-2-aminobenzenesulfonic acid (CID 6939) is 4-acetamido-2-aminobenzenesulfonic acid.
What is the SMILES notation for 4-acetamido-2-aminobenzenesulfonic acid?
The canonical SMILES for 4-acetamido-2-aminobenzenesulfonic acid is CC(=O)Nc1ccc(S(=O)(=O)O)c(N)c1.
What is the InChIKey of 4-acetamido-2-aminobenzenesulfonic acid?
The InChIKey is FOINSAWEWXUXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-5(11)10-6-2-3-8(7(9)4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14).
What are the key properties of 4-acetamido-2-aminobenzenesulfonic acid?
4-acetamido-2-aminobenzenesulfonic acid has a molecular weight of 230.25 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-aminobenzenesulfonic acid is sourced from PubChem (CID 6939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).