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

C10H11BrN2O2S — CID 56693230

IUPAC7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCC1=NS(=O)(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C10H11BrN2O2S/c1-2-3-10-12-8-5-4-7(11)6-9(8)16(14,15)13-10/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyQPNQAVQBIIMTEP-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.76
Rot. Bonds2

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

7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 56693230) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID56693230
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCC1=NS(=O)(=O)c2cc(Br)ccc2N1
InChIInChI=1S/C10H11BrN2O2S/c1-2-3-10-12-8-5-4-7(11)6-9(8)16(14,15)13-10/h4-6H,2-3H2,1H3,(H,12,13)
InChIKeyQPNQAVQBIIMTEP-UHFFFAOYSA-N
XLogP2.76
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 56693230) is 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCC1=NS(=O)(=O)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is QPNQAVQBIIMTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-2-3-10-12-8-5-4-7(11)6-9(8)16(14,15)13-10/h4-6H,2-3H2,1H3,(H,12,13).
What are the key properties of 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 303.18 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 56693230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).