4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

C11H13BrN2O2S — CID 107342651

IUPAC4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(CBr)CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13BrN2O2S/c1-9(6-12)7-14-8-13-17(15,16)11-5-3-2-4-10(11)14/h2-5,8-9H,6-7H2,1H3
InChIKeyYLXCBLKQEIIENC-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.25
Rot. Bonds3

About 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 107342651) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID107342651
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(CBr)CN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13BrN2O2S/c1-9(6-12)7-14-8-13-17(15,16)11-5-3-2-4-10(11)14/h2-5,8-9H,6-7H2,1H3
InChIKeyYLXCBLKQEIIENC-UHFFFAOYSA-N
XLogP2.25
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 107342651) is 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(CBr)CN1C=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is YLXCBLKQEIIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-9(6-12)7-14-8-13-17(15,16)11-5-3-2-4-10(11)14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 317.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 107342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).