3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

C20H17F6N3O4S — CID 22588717

About 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (PubChem CID 22588717) has the molecular formula C20H17F6N3O4S and a molecular weight of 509.43 g/mol. Its IUPAC name is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
• PubChem CID: 22588717
• Molecular Formula: C20H17F6N3O4S
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.08
• IUPAC Name: 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
• SMILES: O=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCCOc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H17F6N3O4S/c21-19(22,23)12-2-1-3-14(10-12)33-9-8-27-18(30)7-6-17-28-15-11-13(20(24,25)26)4-5-16(15)34(31,32)29-17/h1-5,10-11H,6-9H2,(H,27,30)(H,28,29)
• InChIKey: ANUROWHFDNVELV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

The IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (CID 22588717) is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.

What is the SMILES notation for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

The canonical SMILES for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is O=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCCOc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

The InChIKey is ANUROWHFDNVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O4S/c21-19(22,23)12-2-1-3-14(10-12)33-9-8-27-18(30)7-6-17-28-15-11-13(20(24,25)26)4-5-16(15)34(31,32)29-17/h1-5,10-11H,6-9H2,(H,27,30)(H,28,29).

What are the key properties of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?

3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide has a molecular weight of 509.43 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is sourced from PubChem (CID 22588717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).