potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide

C12H16KN3O3S — CID 44628327

IUPACpotassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide
SMILESCC(C)(C)COc1cccc2c1C([NH-])=NS(=O)(=O)N2.[K+]
InChIInChI=1S/C12H16N3O3S.K/c1-12(2,3)7-18-9-6-4-5-8-10(9)11(13)15-19(16,17)14-8;/h4-6,14H,7H2,1-3H3,(H-,13,15);/q-1;+1
InChIKeyCDZKITIHRNGEGU-UHFFFAOYSA-N
MW321.44 g/mol
LogP-0.42
Rot. Bonds2

About potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide

potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide (PubChem CID 44628327) has the molecular formula C12H16KN3O3S and a molecular weight of 321.44 g/mol. Its IUPAC name is potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide.

Molecular Properties

Compound Namepotassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide
PubChem CID44628327
Molecular FormulaC12H16KN3O3S
Molecular Weight321.44 g/mol
Exact Mass321.05
IUPAC Namepotassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide
SMILESCC(C)(C)COc1cccc2c1C([NH-])=NS(=O)(=O)N2.[K+]
InChIInChI=1S/C12H16N3O3S.K/c1-12(2,3)7-18-9-6-4-5-8-10(9)11(13)15-19(16,17)14-8;/h4-6,14H,7H2,1-3H3,(H-,13,15);/q-1;+1
InChIKeyCDZKITIHRNGEGU-UHFFFAOYSA-N
XLogP-0.42
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide?
The IUPAC name of potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide (CID 44628327) is potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide.
What is the SMILES notation for potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide?
The canonical SMILES for potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide is CC(C)(C)COc1cccc2c1C([NH-])=NS(=O)(=O)N2.[K+].
What is the InChIKey of potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide?
The InChIKey is CDZKITIHRNGEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3O3S.K/c1-12(2,3)7-18-9-6-4-5-8-10(9)11(13)15-19(16,17)14-8;/h4-6,14H,7H2,1-3H3,(H-,13,15);/q-1;+1.
What are the key properties of potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide?
potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide has a molecular weight of 321.44 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-yl]azanide is sourced from PubChem (CID 44628327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).