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

C9H9ClN2O2S — CID 3532338

IUPAC3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CCCl)Nc2ccccc21
InChIInChI=1S/C9H9ClN2O2S/c10-6-5-9-11-7-3-1-2-4-8(7)15(13,14)12-9/h1-4H,5-6H2,(H,11,12)
InChIKeyQYFRGRFREMNXEU-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.83
Rot. Bonds2

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

3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 3532338) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID3532338
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CCCl)Nc2ccccc21
InChIInChI=1S/C9H9ClN2O2S/c10-6-5-9-11-7-3-1-2-4-8(7)15(13,14)12-9/h1-4H,5-6H2,(H,11,12)
InChIKeyQYFRGRFREMNXEU-UHFFFAOYSA-N
XLogP1.83
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.83
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-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 3532338) is 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CCCl)Nc2ccccc21.
What is the InChIKey of 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is QYFRGRFREMNXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-6-5-9-11-7-3-1-2-4-8(7)15(13,14)12-9/h1-4H,5-6H2,(H,11,12).
What are the key properties of 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 244.70 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 3532338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).