1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide

C22H27F3N2O5S2 — CID 153328392

About 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide

1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide (PubChem CID 153328392) has the molecular formula C22H27F3N2O5S2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide
• PubChem CID: 153328392
• Molecular Formula: C22H27F3N2O5S2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.13
• IUPAC Name: 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide
• SMILES: COc1ccc(CN(c2ccsc2CC2C(=O)ON(CC(C)C)C2C)S(=O)(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C22H27F3N2O5S2/c1-14(2)12-26-15(3)18(21(28)32-26)11-20-19(9-10-33-20)27(34(29,30)22(23,24)25)13-16-5-7-17(31-4)8-6-16/h5-10,14-15,18H,11-13H2,1-4H3
• InChIKey: JPBYQOACILKQAD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide (CID 153328392) is 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide is COc1ccc(CN(c2ccsc2CC2C(=O)ON(CC(C)C)C2C)S(=O)(=O)C(F)(F)F)cc1.

What is the InChIKey of 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide?

The InChIKey is JPBYQOACILKQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O5S2/c1-14(2)12-26-15(3)18(21(28)32-26)11-20-19(9-10-33-20)27(34(29,30)22(23,24)25)13-16-5-7-17(31-4)8-6-16/h5-10,14-15,18H,11-13H2,1-4H3.

What are the key properties of 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide?

1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide has a molecular weight of 520.60 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide is sourced from PubChem (CID 153328392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).