3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C20H13F9N2O4S — CID 127043703

About 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 127043703) has the molecular formula C20H13F9N2O4S and a molecular weight of 548.38 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
• PubChem CID: 127043703
• Molecular Formula: C20H13F9N2O4S
• Molecular Weight: 548.38 g/mol
• Exact Mass: 548.05
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
• SMILES: CC(O)(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H13F9N2O4S/c1-17(33,16(32)31-13-3-2-10(8-30)15(7-13)20(27,28)29)9-36(34,35)14-5-11(18(21,22)23)4-12(6-14)19(24,25)26/h2-7,33H,9H2,1H3,(H,31,32)
• InChIKey: WJTLTLWHKJDRDY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 107.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.38
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 127043703) is 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is CC(O)(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?

The InChIKey is WJTLTLWHKJDRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9N2O4S/c1-17(33,16(32)31-13-3-2-10(8-30)15(7-13)20(27,28)29)9-36(34,35)14-5-11(18(21,22)23)4-12(6-14)19(24,25)26/h2-7,33H,9H2,1H3,(H,31,32).

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?

3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 548.38 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 127043703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).