(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide

C21H25F3N4O4S — CID 27252118

About (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide

(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide (PubChem CID 27252118) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
• PubChem CID: 27252118
• Molecular Formula: C21H25F3N4O4S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.15
• IUPAC Name: (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
• SMILES: C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O4S/c1-14(20(30)25-15-8-7-9-16(12-15)33(31,32)27(2)3)28(4)13-19(29)26-18-11-6-5-10-17(18)21(22,23)24/h5-12,14H,13H2,1-4H3,(H,25,30)(H,26,29)/t14-/m0/s1
• InChIKey: GTFILPDHAYWWJY-AWEZNQCLSA-N
• XLogP: 2.85
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?

The IUPAC name of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide (CID 27252118) is (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?

The canonical SMILES for (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide is C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?

The InChIKey is GTFILPDHAYWWJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F3N4O4S/c1-14(20(30)25-15-8-7-9-16(12-15)33(31,32)27(2)3)28(4)13-19(29)26-18-11-6-5-10-17(18)21(22,23)24/h5-12,14H,13H2,1-4H3,(H,25,30)(H,26,29)/t14-/m0/s1.

What are the key properties of (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide?

(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide has a molecular weight of 486.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide is sourced from PubChem (CID 27252118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).