2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid

C9H11NO4S2 — CID 57213344

IUPAC2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid
SMILESNc1ccc(S(=O)(=O)C(CS)C(=O)O)cc1
InChIInChI=1S/C9H11NO4S2/c10-6-1-3-7(4-2-6)16(13,14)8(5-15)9(11)12/h1-4,8,15H,5,10H2,(H,11,12)
InChIKeyQKTHHFZUENAVQF-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.43
Rot. Bonds4

About 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid

2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid (PubChem CID 57213344) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid
PubChem CID57213344
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid
SMILESNc1ccc(S(=O)(=O)C(CS)C(=O)O)cc1
InChIInChI=1S/C9H11NO4S2/c10-6-1-3-7(4-2-6)16(13,14)8(5-15)9(11)12/h1-4,8,15H,5,10H2,(H,11,12)
InChIKeyQKTHHFZUENAVQF-UHFFFAOYSA-N
XLogP0.43
TPSA97.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic 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

2-[(4-aminophenyl)-methylsulfamoyl]-3-sulfanylpropanoic acid
CID 88689407
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(4-aminophenyl)sulfonyl-N,N-dimethylpropanamide
CID 61368602
4-(difluoromethylsulfonyl)aniline
CID 825467
3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
CID 69294859
2-(4-aminophenyl)sulfonyl-N-ethylpropanamide
CID 61366686
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
2-[(4-aminophenyl)sulfonylamino]butanedioic acid
CID 71945726
2-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 71945727
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
4-aminobenzenesulfonamide;(2S)-2-amino-3-methylbutanoic acid
CID 66808736

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid?
The IUPAC name of 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid (CID 57213344) is 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid is Nc1ccc(S(=O)(=O)C(CS)C(=O)O)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid?
The InChIKey is QKTHHFZUENAVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c10-6-1-3-7(4-2-6)16(13,14)8(5-15)9(11)12/h1-4,8,15H,5,10H2,(H,11,12).
What are the key properties of 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid?
2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid has a molecular weight of 261.32 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfonyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 57213344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).