2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

C27H24F3N3O4S — CID 71285811

About 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide

2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (PubChem CID 71285811) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
• PubChem CID: 71285811
• Molecular Formula: C27H24F3N3O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.14
• IUPAC Name: 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccn(C)n3)c2)cc1
• InChI: InChI=1S/C27H24F3N3O4S/c1-3-38(35,36)20-11-8-18(9-12-20)16-26(34)31-19-10-13-21(23(17-19)24-14-15-33(2)32-24)22-6-4-5-7-25(22)37-27(28,29)30/h4-15,17H,3,16H2,1-2H3,(H,31,34)
• InChIKey: XRJXFOLXXGLAHV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?

The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide (CID 71285811) is 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide.

What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?

The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3OC(F)(F)F)c(-c3ccn(C)n3)c2)cc1.

What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?

The InChIKey is XRJXFOLXXGLAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c1-3-38(35,36)20-11-8-18(9-12-20)16-26(34)31-19-10-13-21(23(17-19)24-14-15-33(2)32-24)22-6-4-5-7-25(22)37-27(28,29)30/h4-15,17H,3,16H2,1-2H3,(H,31,34).

What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide?

2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide has a molecular weight of 543.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfonylphenyl)-N-[3-(1-methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide is sourced from PubChem (CID 71285811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).