3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C8H8N2O2S — CID 169443474

IUPAC3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILES[2H]C([2H])([2H])C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C8H8N2O2S/c1-6-9-7-4-2-3-5-8(7)13(11,12)10-6/h2-5H,1H3,(H,9,10)/i1D3
InChIKeyFDWRKMPNEIXNOE-FIBGUPNXSA-N
MW199.25 g/mol
LogP1.22
Rot. Bonds1

About 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 169443474) has the molecular formula C8H8N2O2S and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID169443474
Molecular FormulaC8H8N2O2S
Molecular Weight199.25 g/mol
Exact Mass199.05
IUPAC Name3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILES[2H]C([2H])([2H])C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C8H8N2O2S/c1-6-9-7-4-2-3-5-8(7)13(11,12)10-6/h2-5H,1H3,(H,9,10)/i1D3
InChIKeyFDWRKMPNEIXNOE-FIBGUPNXSA-N
XLogP1.22
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 4132234
3-pentyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 13111638
3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3532338
1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
CID 123564256
3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132590889
3-(2,2-dimethoxyethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213817
3-(1,3-dimethylpyrazol-4-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 177307913
3-(2,4-dichlorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132590876
3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 177307914
(2R)-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-2-methylpropanoic acid
CID 10968594
3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948859
3-cyclohex-3-en-1-yl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274881

Frequently Asked Questions

What is the IUPAC name of 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 169443474) is 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is [2H]C([2H])([2H])C1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is FDWRKMPNEIXNOE-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-6-9-7-4-2-3-5-8(7)13(11,12)10-6/h2-5H,1H3,(H,9,10)/i1D3.
What are the key properties of 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 199.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 169443474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).