N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H26Cl2F3N3O3S — CID 19306604

About N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19306604) has the molecular formula C33H26Cl2F3N3O3S and a molecular weight of 672.56 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19306604
• Molecular Formula: C33H26Cl2F3N3O3S
• Molecular Weight: 672.56 g/mol
• Exact Mass: 671.10
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C33H26Cl2F3N3O3S/c1-2-28(32(44)40-26-17-7-6-15-24(26)33(36,37)38)45-23-14-9-13-22(19-23)39-31(43)27(18-21-12-8-16-25(34)29(21)35)41-30(42)20-10-4-3-5-11-20/h3-19,28H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b27-18+
• InChIKey: DZFUCGQHRBHBFL-OVVQPSECSA-N
• XLogP: 8.93
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.56
LogP ≤ 5	8.93
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-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19306604) is N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is DZFUCGQHRBHBFL-OVVQPSECSA-N. The full InChI is InChI=1S/C33H26Cl2F3N3O3S/c1-2-28(32(44)40-26-17-7-6-15-24(26)33(36,37)38)45-23-14-9-13-22(19-23)39-31(43)27(18-21-12-8-16-25(34)29(21)35)41-30(42)20-10-4-3-5-11-20/h3-19,28H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b27-18+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 672.56 g/mol, XLogP of 8.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).