3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C12H9ClN2O2S — CID 68898237

IUPAC3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1c1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-18(15,16)17/h1-8,14H
InChIKeyZNIPVSPLKAQPSQ-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.15
Rot. Bonds1

About 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 68898237) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID68898237
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1c1cccc(Cl)c1
InChIInChI=1S/C12H9ClN2O2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-18(15,16)17/h1-8,14H
InChIKeyZNIPVSPLKAQPSQ-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 68898237) is 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is ZNIPVSPLKAQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14-18(15,16)17/h1-8,14H.
What are the key properties of 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 280.74 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 68898237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).