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

C31H23ClF3N3O3S — CID 19305668

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

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19305668) has the molecular formula C31H23ClF3N3O3S and a molecular weight of 610.06 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19305668
• Molecular Formula: C31H23ClF3N3O3S
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.11
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H23ClF3N3O3S/c32-22-11-6-8-20(16-22)17-27(38-29(40)21-9-2-1-3-10-21)30(41)36-23-12-7-13-24(18-23)42-19-28(39)37-26-15-5-4-14-25(26)31(33,34)35/h1-18H,19H2,(H,36,41)(H,37,39)(H,38,40)/b27-17-
• InChIKey: DADHWSAODVSNQE-PKAZHMFMSA-N
• XLogP: 7.50
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	7.50
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-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19305668) is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)Nc1ccccc1C(F)(F)F.

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

The InChIKey is DADHWSAODVSNQE-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H23ClF3N3O3S/c32-22-11-6-8-20(16-22)17-27(38-29(40)21-9-2-1-3-10-21)30(41)36-23-12-7-13-24(18-23)42-19-28(39)37-26-15-5-4-14-25(26)31(33,34)35/h1-18H,19H2,(H,36,41)(H,37,39)(H,38,40)/b27-17-.

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

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 610.06 g/mol, XLogP of 7.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).