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

C37H27BrF3N3O3S — CID 22191166

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

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22191166) has the molecular formula C37H27BrF3N3O3S and a molecular weight of 730.61 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22191166
• Molecular Formula: C37H27BrF3N3O3S
• Molecular Weight: 730.61 g/mol
• Exact Mass: 729.09
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27BrF3N3O3S/c38-28-16-14-24(15-17-28)22-32(44-34(45)26-10-5-2-6-11-26)35(46)42-29-18-20-31(21-19-29)48-33(25-8-3-1-4-9-25)36(47)43-30-13-7-12-27(23-30)37(39,40)41/h1-23,33H,(H,42,46)(H,43,47)(H,44,45)/b32-22-
• InChIKey: NAOOMJWRJNVVOY-JDCMOKTRSA-N
• XLogP: 9.35
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.61
LogP ≤ 5	9.35
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-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22191166) is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.

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

The InChIKey is NAOOMJWRJNVVOY-JDCMOKTRSA-N. The full InChI is InChI=1S/C37H27BrF3N3O3S/c38-28-16-14-24(15-17-28)22-32(44-34(45)26-10-5-2-6-11-26)35(46)42-29-18-20-31(21-19-29)48-33(25-8-3-1-4-9-25)36(47)43-30-13-7-12-27(23-30)37(39,40)41/h1-23,33H,(H,42,46)(H,43,47)(H,44,45)/b32-22-.

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

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 730.61 g/mol, XLogP of 9.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).