2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine

C12H17N3O3S — CID 89431478

IUPAC2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine
SMILESCCCC(C)Oc1cccc2c1C(N)=NS(=O)(=O)N2
InChIInChI=1S/C12H17N3O3S/c1-3-5-8(2)18-10-7-4-6-9-11(10)12(13)15-19(16,17)14-9/h4,6-8,14H,3,5H2,1-2H3,(H2,13,15)
InChIKeyVUZGWILDGWFZEO-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds4

About 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine

2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine (PubChem CID 89431478) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine.

Molecular Properties

Compound Name2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine
PubChem CID89431478
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine
SMILESCCCC(C)Oc1cccc2c1C(N)=NS(=O)(=O)N2
InChIInChI=1S/C12H17N3O3S/c1-3-5-8(2)18-10-7-4-6-9-11(10)12(13)15-19(16,17)14-9/h4,6-8,14H,3,5H2,1-2H3,(H2,13,15)
InChIKeyVUZGWILDGWFZEO-UHFFFAOYSA-N
XLogP1.63
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine?
The IUPAC name of 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine (CID 89431478) is 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine.
What is the SMILES notation for 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine?
The canonical SMILES for 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine is CCCC(C)Oc1cccc2c1C(N)=NS(=O)(=O)N2.
What is the InChIKey of 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine?
The InChIKey is VUZGWILDGWFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-5-8(2)18-10-7-4-6-9-11(10)12(13)15-19(16,17)14-9/h4,6-8,14H,3,5H2,1-2H3,(H2,13,15).
What are the key properties of 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine?
2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine has a molecular weight of 283.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-5-pentan-2-yloxy-1H-2λ6,1,3-benzothiadiazin-4-amine is sourced from PubChem (CID 89431478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).