1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone

C15H20N4O4S — CID 129288165

About 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone (PubChem CID 129288165) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 129288165
• Molecular Formula: C15H20N4O4S
• Molecular Weight: 352.42 g/mol
• Exact Mass: 352.12
• IUPAC Name: 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H]1CCOc1cccc2c1C(N)=NS(=O)(=O)N2
• InChI: InChI=1S/C15H20N4O4S/c1-10(20)19-8-3-4-11(19)7-9-23-13-6-2-5-12-14(13)15(16)18-24(21,22)17-12/h2,5-6,11,17H,3-4,7-9H2,1H3,(H2,16,18)/t11-/m1/s1
• InChIKey: DGRBKKTUQHICIG-LLVKDONJSA-N
• XLogP: 0.84
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.42
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone (CID 129288165) is 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1CCOc1cccc2c1C(N)=NS(=O)(=O)N2.

What is the InChIKey of 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone?

The InChIKey is DGRBKKTUQHICIG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-10(20)19-8-3-4-11(19)7-9-23-13-6-2-5-12-14(13)15(16)18-24(21,22)17-12/h2,5-6,11,17H,3-4,7-9H2,1H3,(H2,16,18)/t11-/m1/s1.

What are the key properties of 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone?

1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 352.42 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129288165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).