4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

C14H17BrN2O3S — CID 107342660

IUPAC4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(CC2(CBr)CCOCC2)c2ccccc21
InChIInChI=1S/C14H17BrN2O3S/c15-9-14(5-7-20-8-6-14)10-17-11-16-21(18,19)13-4-2-1-3-12(13)17/h1-4,11H,5-10H2
InChIKeyQGBOAPOQFVYEHF-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.42
Rot. Bonds3

About 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 107342660) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID107342660
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Name4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=CN(CC2(CBr)CCOCC2)c2ccccc21
InChIInChI=1S/C14H17BrN2O3S/c15-9-14(5-7-20-8-6-14)10-17-11-16-21(18,19)13-4-2-1-3-12(13)17/h1-4,11H,5-10H2
InChIKeyQGBOAPOQFVYEHF-UHFFFAOYSA-N
XLogP2.42
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 107342660) is 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=CN(CC2(CBr)CCOCC2)c2ccccc21.
What is the InChIKey of 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is QGBOAPOQFVYEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c15-9-14(5-7-20-8-6-14)10-17-11-16-21(18,19)13-4-2-1-3-12(13)17/h1-4,11H,5-10H2.
What are the key properties of 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 373.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)oxan-4-yl]methyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 107342660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).