3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid

C11H16N2O4S2 — CID 87693576

IUPAC3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid
SMILESCC(=O)Nc1ccc(SCCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C11H16N2O4S2/c1-8(14)13-9-3-4-11(10(12)7-9)18-5-2-6-19(15,16)17/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyWDHOEBFNAQYDJY-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.60
Rot. Bonds6

About 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid

3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid (PubChem CID 87693576) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid
PubChem CID87693576
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid
SMILESCC(=O)Nc1ccc(SCCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C11H16N2O4S2/c1-8(14)13-9-3-4-11(10(12)7-9)18-5-2-6-19(15,16)17/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)(H,15,16,17)
InChIKeyWDHOEBFNAQYDJY-UHFFFAOYSA-N
XLogP1.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-acetamido-2-nitrophenyl)sulfanylpropane-1-sulfonic acid
CID 87693575
2-(3-ethylsulfonylpropylsulfanyl)-5-fluoroaniline
CID 65093509
2-[[4-[3-amino-4-(3-sulfopropylsulfanyl)anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]methyl]benzenesulfonic acid;sulfur trioxide
CID 160821554
N-(4-acetamido-3-aminophenyl)acetamide;hydrochloride
CID 17385562
N-(4-amino-3-propan-2-ylsulfonylphenyl)acetamide
CID 155291867
3-(6-acetamido-2-methylquinolin-1-ium-1-yl)propane-1-sulfonic acid
CID 4235065
sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide
CID 54600381
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
3-[3,6-bis(3-sulfopropylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylpropane-1-sulfonic acid
CID 154659180
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid (CID 87693576) is 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid is CC(=O)Nc1ccc(SCCCS(=O)(=O)O)c(N)c1.
What is the InChIKey of 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid?
The InChIKey is WDHOEBFNAQYDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-8(14)13-9-3-4-11(10(12)7-9)18-5-2-6-19(15,16)17/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)(H,15,16,17).
What are the key properties of 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid?
3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid has a molecular weight of 304.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 87693576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).