N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C36H23Cl2F4N3O3S — CID 19307313

About N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19307313) has the molecular formula C36H23Cl2F4N3O3S and a molecular weight of 724.56 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19307313
• Molecular Formula: C36H23Cl2F4N3O3S
• Molecular Weight: 724.56 g/mol
• Exact Mass: 723.08
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)cc(F)c2F)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H23Cl2F4N3O3S/c37-25-15-8-16-26(38)24(25)18-29(44-34(46)21-11-5-2-6-12-21)35(47)43-22-13-7-14-23(17-22)49-33(20-9-3-1-4-10-20)36(48)45-32-30(41)27(39)19-28(40)31(32)42/h1-19,33H,(H,43,47)(H,44,46)(H,45,48)/b29-18+
• InChIKey: GHFUMTPLRVHZOZ-RDRPBHBLSA-N
• XLogP: 9.43
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.56
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19307313) is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)cc(F)c2F)c2ccccc2)c1)/C(=C\c1c(Cl)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is GHFUMTPLRVHZOZ-RDRPBHBLSA-N. The full InChI is InChI=1S/C36H23Cl2F4N3O3S/c37-25-15-8-16-26(38)24(25)18-29(44-34(46)21-11-5-2-6-12-21)35(47)43-22-13-7-14-23(17-22)49-33(20-9-3-1-4-10-20)36(48)45-32-30(41)27(39)19-28(40)31(32)42/h1-19,33H,(H,43,47)(H,44,46)(H,45,48)/b29-18+.

What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 724.56 g/mol, XLogP of 9.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).