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

C8H7ClN2O2S — CID 76973176

IUPAC7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILES[2H]C([2H])([2H])C1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/i1D3
InChIKeyGDLBFKVLRPITMI-FIBGUPNXSA-N
MW233.69 g/mol
LogP1.87
Rot. Bonds1

About 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 76973176) has the molecular formula C8H7ClN2O2S and a molecular weight of 233.69 g/mol. Its IUPAC name is 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID76973176
Molecular FormulaC8H7ClN2O2S
Molecular Weight233.69 g/mol
Exact Mass233.01
IUPAC Name7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILES[2H]C([2H])([2H])C1=NS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/i1D3
InChIKeyGDLBFKVLRPITMI-FIBGUPNXSA-N
XLogP1.87
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 76973176) is 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is [2H]C([2H])([2H])C1=NS(=O)(=O)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is GDLBFKVLRPITMI-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/i1D3.
What are the key properties of 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 233.69 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 76973176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).