2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one

C11H11F3N2O3S — CID 22768183

IUPAC2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccc(C(F)(F)F)cc2NS1(=O)=O
InChIInChI=1S/C11H11F3N2O3S/c1-6(2)16-10(17)8-4-3-7(11(12,13)14)5-9(8)15-20(16,18)19/h3-6,15H,1-2H3
InChIKeyIJNRWFYBCPXQAA-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.23
Rot. Bonds1

About 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one

2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one (PubChem CID 22768183) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one
PubChem CID22768183
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccc(C(F)(F)F)cc2NS1(=O)=O
InChIInChI=1S/C11H11F3N2O3S/c1-6(2)16-10(17)8-4-3-7(11(12,13)14)5-9(8)15-20(16,18)19/h3-6,15H,1-2H3
InChIKeyIJNRWFYBCPXQAA-UHFFFAOYSA-N
XLogP2.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one with MolForge

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Related Compounds

2,2-dioxo-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-amine
CID 67401118
1-deuterio-2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazin-4-one
CID 138395997
3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 4555935
3-methyl-4-propan-2-yl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 115095615
1-[1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-yl]ethanol
CID 117121914
3-propan-2-yl-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218460
5-[2-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 144909699
1-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]ethanone
CID 117121465
3,3-dimethyl-7-(trifluoromethyl)-1,2-dihydroquinolin-4-one
CID 19066385
3-(2-methylpropyl)-8-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218544
5-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 174190038
2-amino-2-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]acetic acid
CID 115072108

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one?
The IUPAC name of 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one (CID 22768183) is 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one is CC(C)N1C(=O)c2ccc(C(F)(F)F)cc2NS1(=O)=O.
What is the InChIKey of 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one?
The InChIKey is IJNRWFYBCPXQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-6(2)16-10(17)8-4-3-7(11(12,13)14)5-9(8)15-20(16,18)19/h3-6,15H,1-2H3.
What are the key properties of 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one?
2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one has a molecular weight of 308.28 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-3-propan-2-yl-7-(trifluoromethyl)-1H-2λ6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 22768183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).