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

C13H11BrN2O2S — CID 6624913

IUPAC3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(c2cccc(Br)c2)Nc2ccccc21
InChIInChI=1S/C13H11BrN2O2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)19(17,18)16-13/h1-8,13,15-16H
InChIKeyBZNCKRWZTOHVGD-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.85
Rot. Bonds1

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

3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 6624913) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID6624913
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(c2cccc(Br)c2)Nc2ccccc21
InChIInChI=1S/C13H11BrN2O2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)19(17,18)16-13/h1-8,13,15-16H
InChIKeyBZNCKRWZTOHVGD-UHFFFAOYSA-N
XLogP2.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 6624913) is 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)NC(c2cccc(Br)c2)Nc2ccccc21.
What is the InChIKey of 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is BZNCKRWZTOHVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)19(17,18)16-13/h1-8,13,15-16H.
What are the key properties of 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 339.21 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 6624913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).