(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate

C12H9Cl2NO4S2 — CID 39792121

IUPAC(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H9Cl2NO4S2/c1-7(16)15-8-4-2-3-5-9(8)19-21(17,18)10-6-11(13)20-12(10)14/h2-6H,1H3,(H,15,16)
InChIKeyWAAYJTOWQRLBDS-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.78
Rot. Bonds4

About (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate

(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate (PubChem CID 39792121) has the molecular formula C12H9Cl2NO4S2 and a molecular weight of 366.25 g/mol. Its IUPAC name is (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
PubChem CID39792121
Molecular FormulaC12H9Cl2NO4S2
Molecular Weight366.25 g/mol
Exact Mass364.94
IUPAC Name(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H9Cl2NO4S2/c1-7(16)15-8-4-2-3-5-9(8)19-21(17,18)10-6-11(13)20-12(10)14/h2-6H,1H3,(H,15,16)
InChIKeyWAAYJTOWQRLBDS-UHFFFAOYSA-N
XLogP3.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate 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-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
(2-acetamidophenyl) hypochlorite
CID 150463309
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoic acid
CID 43090882
(2-morpholin-4-ylphenyl) 2,5-dichlorothiophene-3-sulfonate
CID 2813106
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 73234064
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate?
The IUPAC name of (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate (CID 39792121) is (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate.
What is the SMILES notation for (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate?
The canonical SMILES for (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate?
The InChIKey is WAAYJTOWQRLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO4S2/c1-7(16)15-8-4-2-3-5-9(8)19-21(17,18)10-6-11(13)20-12(10)14/h2-6H,1H3,(H,15,16).
What are the key properties of (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate?
(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate has a molecular weight of 366.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate is sourced from PubChem (CID 39792121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).