3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C12H8ClFN2O2S — CID 68708330

IUPAC3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1c1ccc(Cl)cc1F
InChIInChI=1S/C12H8ClFN2O2S/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15-19(16,17)18/h1-7,15H
InChIKeyMWJZALOSVHXMTH-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.29
Rot. Bonds1

About 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 68708330) has the molecular formula C12H8ClFN2O2S and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID68708330
Molecular FormulaC12H8ClFN2O2S
Molecular Weight298.73 g/mol
Exact Mass298.00
IUPAC Name3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1c1ccc(Cl)cc1F
InChIInChI=1S/C12H8ClFN2O2S/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15-19(16,17)18/h1-7,15H
InChIKeyMWJZALOSVHXMTH-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide 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 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 68708330) is 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is MWJZALOSVHXMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2S/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15-19(16,17)18/h1-7,15H.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 298.73 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 68708330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).