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

C37H26Cl2F3N3O3S — CID 21384897

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

N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384897) has the molecular formula C37H26Cl2F3N3O3S and a molecular weight of 720.60 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21384897
• Molecular Formula: C37H26Cl2F3N3O3S
• Molecular Weight: 720.60 g/mol
• Exact Mass: 719.10
• IUPAC Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H26Cl2F3N3O3S/c38-29-16-9-14-25(32(29)39)22-31(45-34(46)24-12-5-2-6-13-24)35(47)43-26-18-20-27(21-19-26)49-33(23-10-3-1-4-11-23)36(48)44-30-17-8-7-15-28(30)37(40,41)42/h1-22,33H,(H,43,47)(H,44,48)(H,45,46)/b31-22-
• InChIKey: KCEUIBNGKBZXFX-VAMRJTSQSA-N
• XLogP: 9.89
• 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	720.60
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384897) is N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

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

The InChIKey is KCEUIBNGKBZXFX-VAMRJTSQSA-N. The full InChI is InChI=1S/C37H26Cl2F3N3O3S/c38-29-16-9-14-25(32(29)39)22-31(45-34(46)24-12-5-2-6-13-24)35(47)43-26-18-20-27(21-19-26)49-33(23-10-3-1-4-11-23)36(48)44-30-17-8-7-15-28(30)37(40,41)42/h1-22,33H,(H,43,47)(H,44,48)(H,45,46)/b31-22-.

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

N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 720.60 g/mol, XLogP of 9.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).