3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C13H12N2O2S — CID 130641224

IUPAC3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C13H12N2O2S/c16-18(17)14-12-8-4-5-9-13(12)15(18)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyAPFIJQABIAMYSI-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.36
Rot. Bonds2

About 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 130641224) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID130641224
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C13H12N2O2S/c16-18(17)14-12-8-4-5-9-13(12)15(18)10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKeyAPFIJQABIAMYSI-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 130641224) is 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is APFIJQABIAMYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-18(17)14-12-8-4-5-9-13(12)15(18)10-11-6-2-1-3-7-11/h1-9,14H,10H2.
What are the key properties of 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 260.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 130641224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).