2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C24H22Cl3F6NO2S — CID 130294587

About 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130294587) has the molecular formula C24H22Cl3F6NO2S and a molecular weight of 608.86 g/mol. Its IUPAC name is 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 130294587
• Molecular Formula: C24H22Cl3F6NO2S
• Molecular Weight: 608.86 g/mol
• Exact Mass: 607.03
• IUPAC Name: 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)CS(=O)CC(F)(F)F
• InChI: InChI=1S/C24H22Cl3F6NO2S/c1-3-15-8-14(4-6-17(15)22(35)34-13(2)11-37(36)12-23(28,29)30)5-7-18(24(31,32)33)16-9-19(25)21(27)20(26)10-16/h4-10,13,18H,3,11-12H2,1-2H3,(H,34,35)/b7-5+
• InChIKey: IYRORXGLBRPTGT-FNORWQNLSA-N
• XLogP: 8.00
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.86
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130294587) is 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)NC(C)CS(=O)CC(F)(F)F.

What is the InChIKey of 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is IYRORXGLBRPTGT-FNORWQNLSA-N. The full InChI is InChI=1S/C24H22Cl3F6NO2S/c1-3-15-8-14(4-6-17(15)22(35)34-13(2)11-37(36)12-23(28,29)30)5-7-18(24(31,32)33)16-9-19(25)21(27)20(26)10-16/h4-10,13,18H,3,11-12H2,1-2H3,(H,34,35)/b7-5+.

What are the key properties of 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 608.86 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130294587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).