[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate

C16H11ClF5N3O5S2 — CID 59623761

About [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate

[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate (PubChem CID 59623761) has the molecular formula C16H11ClF5N3O5S2 and a molecular weight of 519.86 g/mol. Its IUPAC name is [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate.

Molecular Properties

• Compound Name: [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate
• PubChem CID: 59623761
• Molecular Formula: C16H11ClF5N3O5S2
• Molecular Weight: 519.86 g/mol
• Exact Mass: 518.97
• IUPAC Name: [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate
• SMILES: CS(=O)(=O)OC1=C(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21
• InChI: InChI=1S/C16H11ClF5N3O5S2/c1-31(26,27)30-13-12-15(24-5-4-23-12)25(7-11(18)19)32(28,29)14(13)9-6-8(16(20,21)22)2-3-10(9)17/h2-6,11H,7H2,1H3
• InChIKey: JOEOZMGPJLGQIT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 106.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate?

The IUPAC name of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate (CID 59623761) is [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate.

What is the SMILES notation for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate?

The canonical SMILES for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate is CS(=O)(=O)OC1=C(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(CC(F)F)c2nccnc21.

What is the InChIKey of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate?

The InChIKey is JOEOZMGPJLGQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5N3O5S2/c1-31(26,27)30-13-12-15(24-5-4-23-12)25(7-11(18)19)32(28,29)14(13)9-6-8(16(20,21)22)2-3-10(9)17/h2-6,11H,7H2,1H3.

What are the key properties of [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate?

[3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate has a molecular weight of 519.86 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate is sourced from PubChem (CID 59623761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).