N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C23H18Cl3F8NO3S — CID 130237481

About N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 130237481) has the molecular formula C23H18Cl3F8NO3S and a molecular weight of 646.81 g/mol. Its IUPAC name is N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237481
• Molecular Formula: C23H18Cl3F8NO3S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 644.99
• IUPAC Name: N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: CC(CS(=O)(=O)CCF)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H18Cl3F8NO3S/c1-11(10-39(37,38)5-4-27)35-21(36)14-3-2-12(6-16(14)23(32,33)34)19(28)9-15(22(29,30)31)13-7-17(24)20(26)18(25)8-13/h2-3,6-9,11,15H,4-5,10H2,1H3,(H,35,36)/b19-9-
• InChIKey: CYLRBSSVGGOCPI-OCKHKDLRSA-N
• XLogP: 7.82
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 130237481) is N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is CC(CS(=O)(=O)CCF)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is CYLRBSSVGGOCPI-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H18Cl3F8NO3S/c1-11(10-39(37,38)5-4-27)35-21(36)14-3-2-12(6-16(14)23(32,33)34)19(28)9-15(22(29,30)31)13-7-17(24)20(26)18(25)8-13/h2-3,6-9,11,15H,4-5,10H2,1H3,(H,35,36)/b19-9-.

What are the key properties of N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 646.81 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).