2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide

C19H18Cl3F3N2O3S — CID 125497131

About 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide

2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide (PubChem CID 125497131) has the molecular formula C19H18Cl3F3N2O3S and a molecular weight of 517.78 g/mol. Its IUPAC name is 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
• PubChem CID: 125497131
• Molecular Formula: C19H18Cl3F3N2O3S
• Molecular Weight: 517.78 g/mol
• Exact Mass: 516.01
• IUPAC Name: 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
• SMILES: C[S@](=O)CC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C19H18Cl3F3N2O3S/c1-31(30)9-16(28)26-8-11-2-4-13(5-3-11)27-10-18(29,19(23,24)25)12-6-14(20)17(22)15(21)7-12/h2-7,27,29H,8-10H2,1H3,(H,26,28)/t18-,31-/m0/s1
• InChIKey: BOJOUBVHXNJGGB-DRKIFQHWSA-N
• XLogP: 4.50
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.78
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

The IUPAC name of 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide (CID 125497131) is 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

The canonical SMILES for 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide is C[S@](=O)CC(=O)NCc1ccc(NC[C@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.

What is the InChIKey of 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

The InChIKey is BOJOUBVHXNJGGB-DRKIFQHWSA-N. The full InChI is InChI=1S/C19H18Cl3F3N2O3S/c1-31(30)9-16(28)26-8-11-2-4-13(5-3-11)27-10-18(29,19(23,24)25)12-6-14(20)17(22)15(21)7-12/h2-7,27,29H,8-10H2,1H3,(H,26,28)/t18-,31-/m0/s1.

What are the key properties of 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide has a molecular weight of 517.78 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-methylsulfinyl]-N-[[4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 125497131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).