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

C8H7BrN2O2S — CID 23273968

IUPAC7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1=NS(=O)(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C8H7BrN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
InChIKeyBWHVDVMKHHHBDU-UHFFFAOYSA-N
MW275.13 g/mol
LogP1.98
Rot. Bonds

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

7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 23273968) has the molecular formula C8H7BrN2O2S and a molecular weight of 275.13 g/mol. Its IUPAC name is 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID23273968
Molecular FormulaC8H7BrN2O2S
Molecular Weight275.13 g/mol
Exact Mass273.94
IUPAC Name7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC1=NS(=O)(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C8H7BrN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
InChIKeyBWHVDVMKHHHBDU-UHFFFAOYSA-N
XLogP1.98
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-1,2,4-Benzothiadiazine, 3-methyl-, 1,1-dioxide
CID 67760
7-Bromo-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135404740
7-bromo-N-ethyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135471767
7-bromo-N-methyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135404720
7-bromo-N-butan-2-yl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135456786
7-bromo-1,1-dioxo-N-propyl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135490095
7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135456782
7-bromo-3-propan-2-yloxy-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53238807
7-bromo-3-propan-2-ylsulfanyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239035
6-bromo-3-propan-2-ylsulfanyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239038
3-(2-methylpropyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239267
7-bromo-3-(2-methylpropyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239270

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 23273968) is 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC1=NS(=O)(=O)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BWHVDVMKHHHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11).
What are the key properties of 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 275.13 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 23273968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).