3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C8H7ClN2O2S — CID 82081960

IUPAC3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(Cl)N2
InChIInChI=1S/C8H7ClN2O2S/c1-5-2-3-6-7(4-5)14(12,13)11-8(9)10-6/h2-4H,1H3,(H,10,11)
InChIKeyJHYOHASUZBBJOF-UHFFFAOYSA-N
MW230.68 g/mol
LogP1.70
Rot. Bonds

About 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 82081960) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID82081960
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Name3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(Cl)N2
InChIInChI=1S/C8H7ClN2O2S/c1-5-2-3-6-7(4-5)14(12,13)11-8(9)10-6/h2-4H,1H3,(H,10,11)
InChIKeyJHYOHASUZBBJOF-UHFFFAOYSA-N
XLogP1.70
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethoxyethylsulfanyl)-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948865
3-chloro-7-(2-methylpiperidin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 102548363
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-amine
CID 130008785
2-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084501
1-benzyl-N-cyclopropyl-N-[(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidin-4-amine
CID 24733806
7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 119090237
7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
CID 21430314
7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734076
3-(4-chlorophenyl)-7-methyl-4,1λ6,2-benzoxathiazine 1,1-dioxide
CID 163207168
3-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propan-1-ol
CID 94948869
3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734055

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 82081960) is 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=C(Cl)N2.
What is the InChIKey of 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is JHYOHASUZBBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c1-5-2-3-6-7(4-5)14(12,13)11-8(9)10-6/h2-4H,1H3,(H,10,11).
What are the key properties of 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 230.68 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 82081960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).