tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate

C23H28F2N4O4S — CID 68895597

About tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 68895597) has the molecular formula C23H28F2N4O4S and a molecular weight of 494.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 68895597
• Molecular Formula: C23H28F2N4O4S
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.18
• IUPAC Name: tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCN2c3ccccc3N(c3c(F)cccc3F)S2(=O)=O)CC1
• InChI: InChI=1S/C23H28F2N4O4S/c1-23(2,3)33-22(30)27-14-11-26(12-15-27)13-16-28-19-9-4-5-10-20(19)29(34(28,31)32)21-17(24)7-6-8-18(21)25/h4-10H,11-16H2,1-3H3
• InChIKey: SZQXFYXJCDZFBG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 73.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate (CID 68895597) is tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN2c3ccccc3N(c3c(F)cccc3F)S2(=O)=O)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is SZQXFYXJCDZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O4S/c1-23(2,3)33-22(30)27-14-11-26(12-15-27)13-16-28-19-9-4-5-10-20(19)29(34(28,31)32)21-17(24)7-6-8-18(21)25/h4-10H,11-16H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68895597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).