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

C31H22Cl2F3N3O3S — CID 21385038

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

N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21385038) has the molecular formula C31H22Cl2F3N3O3S and a molecular weight of 644.50 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21385038
• Molecular Formula: C31H22Cl2F3N3O3S
• Molecular Weight: 644.50 g/mol
• Exact Mass: 643.07
• IUPAC Name: N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H22Cl2F3N3O3S/c32-22-10-9-20(26(33)17-22)15-27(39-29(41)19-5-2-1-3-6-19)30(42)38-23-11-13-25(14-12-23)43-18-28(40)37-24-8-4-7-21(16-24)31(34,35)36/h1-17H,18H2,(H,37,40)(H,38,42)(H,39,41)/b27-15-
• InChIKey: RCCBUZBELNTFIO-DICXZTSXSA-N
• XLogP: 8.15
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.50
LogP ≤ 5	8.15
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-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21385038) is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2Cl)NC(=O)c2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is RCCBUZBELNTFIO-DICXZTSXSA-N. The full InChI is InChI=1S/C31H22Cl2F3N3O3S/c32-22-10-9-20(26(33)17-22)15-27(39-29(41)19-5-2-1-3-6-19)30(42)38-23-11-13-25(14-12-23)43-18-28(40)37-24-8-4-7-21(16-24)31(34,35)36/h1-17H,18H2,(H,37,40)(H,38,42)(H,39,41)/b27-15-.

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

N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 644.50 g/mol, XLogP of 8.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).