N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide

C25H21F3N2O4S — CID 123443632

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide (PubChem CID 123443632) has the molecular formula C25H21F3N2O4S and a molecular weight of 502.51 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide
• PubChem CID: 123443632
• Molecular Formula: C25H21F3N2O4S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.12
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide
• SMILES: Cc1cccc(-c2ccccc2S(=O)(=O)CC(C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C25H21F3N2O4S/c1-16-6-5-7-17(12-16)20-8-3-4-9-22(20)35(33,34)15-24(2,32)23(31)30-19-11-10-18(14-29)21(13-19)25(26,27)28/h3-13,32H,15H2,1-2H3,(H,30,31)
• InChIKey: SBWOFENBUYOVRQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 107.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide (CID 123443632) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide is Cc1cccc(-c2ccccc2S(=O)(=O)CC(C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide?

The InChIKey is SBWOFENBUYOVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4S/c1-16-6-5-7-17(12-16)20-8-3-4-9-22(20)35(33,34)15-24(2,32)23(31)30-19-11-10-18(14-29)21(13-19)25(26,27)28/h3-13,32H,15H2,1-2H3,(H,30,31).

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide has a molecular weight of 502.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 123443632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).