2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C18H19FN2O5S — CID 139664332

IUPAC2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC(C)(C)O)cc21
InChIInChI=1S/C18H19FN2O5S/c1-18(2,23)11-26-14-8-9-16-15(10-14)20(3)17(22)21(27(16,24)25)13-6-4-12(19)5-7-13/h4-10,23H,11H2,1-3H3
InChIKeyKEQSLXJTUDUYMH-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.74
Rot. Bonds4

About 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 139664332) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID139664332
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC(C)(C)O)cc21
InChIInChI=1S/C18H19FN2O5S/c1-18(2,23)11-26-14-8-9-16-15(10-14)20(3)17(22)21(27(16,24)25)13-6-4-12(19)5-7-13/h4-10,23H,11H2,1-3H3
InChIKeyKEQSLXJTUDUYMH-UHFFFAOYSA-N
XLogP2.74
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluorobenzyl)-2-(3-methoxyphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7470686
(2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
CID 18637069
(2R)-2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
CID 18637075
2-[[2-(4-Fluorophenyl)-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
CID 19834897
2-(4-Fluorophenyl)-4-methyl-1,1-dioxo-6-propan-2-yloxy-1lambda6,2,4-benzothiadiazin-3-one
CID 19834904
2-(4-fluorophenyl)-6-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
CID 19834905
2-(4-trifluoromethylphenyl)-4-methyl-6-isopropoxy-2H-1,2,4-benzothiadiazine-3(4H)-one 1,1-dioxide
CID 19834906
2-(4-Fluorophenyl)-6-methoxy-4-methyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 19834917
6-Methoxy-4-methyl-1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-3-one
CID 19872468
2-[[4-Methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoic acid
CID 19872488
Ethyl 2-[[2-(4-fluorophenyl)-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoate
CID 19872489
Ethyl 2-[[4-methyl-1,1,3-trioxo-2-[4-(trifluoromethyl)phenyl]-1lambda6,2,4-benzothiadiazin-6-yl]oxy]propanoate
CID 19872522

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 139664332) is 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC(C)(C)O)cc21.
What is the InChIKey of 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is KEQSLXJTUDUYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-18(2,23)11-26-14-8-9-16-15(10-14)20(3)17(22)21(27(16,24)25)13-6-4-12(19)5-7-13/h4-10,23H,11H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 394.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 139664332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).