2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid

C16H18N2O5S — CID 2998261

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C2=CCC=CC2)cc1
InChIInChI=1S/C16H18N2O5S/c1-11(19)17-13-7-9-14(10-8-13)24(22,23)18-15(16(20)21)12-5-3-2-4-6-12/h2-3,6-10,15,18H,4-5H2,1H3,(H,17,19)(H,20,21)
InChIKeyQMDBQVQYGMXFKS-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.65
Rot. Bonds6

About 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid

2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid (PubChem CID 2998261) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid
PubChem CID2998261
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C2=CCC=CC2)cc1
InChIInChI=1S/C16H18N2O5S/c1-11(19)17-13-7-9-14(10-8-13)24(22,23)18-15(16(20)21)12-5-3-2-4-6-12/h2-3,6-10,15,18H,4-5H2,1H3,(H,17,19)(H,20,21)
InChIKeyQMDBQVQYGMXFKS-UHFFFAOYSA-N
XLogP1.65
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic 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 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid (CID 2998261) is 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)O)C2=CCC=CC2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
The InChIKey is QMDBQVQYGMXFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-11(19)17-13-7-9-14(10-8-13)24(22,23)18-15(16(20)21)12-5-3-2-4-6-12/h2-3,6-10,15,18H,4-5H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid?
2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid has a molecular weight of 350.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexa-1,4-dien-1-ylacetic acid is sourced from PubChem (CID 2998261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).