N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H22Cl2F7N3O3S — CID 19307026

About N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19307026) has the molecular formula C37H22Cl2F7N3O3S and a molecular weight of 792.56 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19307026
• Molecular Formula: C37H22Cl2F7N3O3S
• Molecular Weight: 792.56 g/mol
• Exact Mass: 791.06
• IUPAC Name: N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H22Cl2F7N3O3S/c38-22-15-14-21(25(39)17-22)16-26(48-34(50)20-10-5-2-6-11-20)35(51)47-23-12-7-13-24(18-23)53-33(19-8-3-1-4-9-19)36(52)49-32-30(42)28(40)27(37(44,45)46)29(41)31(32)43/h1-18,33H,(H,47,51)(H,48,50)(H,49,52)/b26-16+
• InChIKey: JXTYMJCUPWVVNS-WGOQTCKBSA-N
• XLogP: 10.45
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.56
LogP ≤ 5	10.45
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-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19307026) is N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is JXTYMJCUPWVVNS-WGOQTCKBSA-N. The full InChI is InChI=1S/C37H22Cl2F7N3O3S/c38-22-15-14-21(25(39)17-22)16-26(48-34(50)20-10-5-2-6-11-20)35(51)47-23-12-7-13-24(18-23)53-33(19-8-3-1-4-9-19)36(52)49-32-30(42)28(40)27(37(44,45)46)29(41)31(32)43/h1-18,33H,(H,47,51)(H,48,50)(H,49,52)/b26-16+.

What are the key properties of N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 792.56 g/mol, XLogP of 10.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dichlorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).