2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C11H14N2O3S — CID 82088452

IUPAC2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)CN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-8(2)7-13-11(14)12-9-5-3-4-6-10(9)17(13,15)16/h3-6,8H,7H2,1-2H3,(H,12,14)
InChIKeyPQQCFZCKFCQROI-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.88
Rot. Bonds2

About 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 82088452) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID82088452
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)CN1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C11H14N2O3S/c1-8(2)7-13-11(14)12-9-5-3-4-6-10(9)17(13,15)16/h3-6,8H,7H2,1-2H3,(H,12,14)
InChIKeyPQQCFZCKFCQROI-UHFFFAOYSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 82088452) is 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CC(C)CN1C(=O)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is PQQCFZCKFCQROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(2)7-13-11(14)12-9-5-3-4-6-10(9)17(13,15)16/h3-6,8H,7H2,1-2H3,(H,12,14).
What are the key properties of 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 82088452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).