N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H25BrCl2FN3O3S — CID 21385111

About N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385111) has the molecular formula C36H25BrCl2FN3O3S and a molecular weight of 749.49 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385111
• Molecular Formula: C36H25BrCl2FN3O3S
• Molecular Weight: 749.49 g/mol
• Exact Mass: 747.02
• IUPAC Name: N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H25BrCl2FN3O3S/c37-25-12-18-31(30(40)20-25)42-36(46)33(22-7-3-1-4-8-22)47-28-16-14-27(15-17-28)41-35(45)32(19-24-11-13-26(38)21-29(24)39)43-34(44)23-9-5-2-6-10-23/h1-21,33H,(H,41,45)(H,42,46)(H,43,44)/b32-19-
• InChIKey: VADLIGYTJZTKIZ-MZFJOGFUSA-N
• XLogP: 9.78
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.49
LogP ≤ 5	9.78
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)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21385111) is N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is VADLIGYTJZTKIZ-MZFJOGFUSA-N. The full InChI is InChI=1S/C36H25BrCl2FN3O3S/c37-25-12-18-31(30(40)20-25)42-36(46)33(22-7-3-1-4-8-22)47-28-16-14-27(15-17-28)41-35(45)32(19-24-11-13-26(38)21-29(24)39)43-34(44)23-9-5-2-6-10-23/h1-21,33H,(H,41,45)(H,42,46)(H,43,44)/b32-19-.

What are the key properties of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 749.49 g/mol, XLogP of 9.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).