4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C11H14N2O3S — CID 21249845

IUPAC4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCN1C(=O)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H14N2O3S/c1-2-3-8-13-9-6-4-5-7-10(9)17(15,16)12-11(13)14/h4-7H,2-3,8H2,1H3,(H,12,14)
InChIKeyKYUZLYJCIHJBAL-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.71
Rot. Bonds3

About 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 21249845) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID21249845
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCN1C(=O)NS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H14N2O3S/c1-2-3-8-13-9-6-4-5-7-10(9)17(15,16)12-11(13)14/h4-7H,2-3,8H2,1H3,(H,12,14)
InChIKeyKYUZLYJCIHJBAL-UHFFFAOYSA-N
XLogP1.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 21249845) is 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCCCN1C(=O)NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is KYUZLYJCIHJBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-3-8-13-9-6-4-5-7-10(9)17(15,16)12-11(13)14/h4-7H,2-3,8H2,1H3,(H,12,14).
What are the key properties of 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 254.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 21249845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).