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

C8H7ClN2O2S — CID 4132234

IUPAC3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CCl)Nc2ccccc21
InChIInChI=1S/C8H7ClN2O2S/c9-5-8-10-6-3-1-2-4-7(6)14(12,13)11-8/h1-4H,5H2,(H,10,11)
InChIKeyHDQKKKAMYKMSCL-UHFFFAOYSA-N
MW230.68 g/mol
LogP1.44
Rot. Bonds1

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

3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 4132234) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID4132234
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Name3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CCl)Nc2ccccc21
InChIInChI=1S/C8H7ClN2O2S/c9-5-8-10-6-3-1-2-4-7(6)14(12,13)11-8/h1-4H,5H2,(H,10,11)
InChIKeyHDQKKKAMYKMSCL-UHFFFAOYSA-N
XLogP1.44
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 4132234) is 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CCl)Nc2ccccc21.
What is the InChIKey of 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is HDQKKKAMYKMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c9-5-8-10-6-3-1-2-4-7(6)14(12,13)11-8/h1-4H,5H2,(H,10,11).
What are the key properties of 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 230.68 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 4132234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).