N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H27BrClN3O3S — CID 19305526

About N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305526) has the molecular formula C36H27BrClN3O3S and a molecular weight of 697.05 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305526
• Molecular Formula: C36H27BrClN3O3S
• Molecular Weight: 697.05 g/mol
• Exact Mass: 695.06
• IUPAC Name: N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccccc2Br)c2ccccc2)c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H27BrClN3O3S/c37-29-19-8-10-21-31(29)40-36(44)33(24-12-3-1-4-13-24)45-28-18-11-17-27(23-28)39-35(43)32(22-26-16-7-9-20-30(26)38)41-34(42)25-14-5-2-6-15-25/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-22+
• InChIKey: ZJMFCEBVQDXDMJ-WEMUVCOSSA-N
• XLogP: 8.98
• 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	697.05
LogP ≤ 5	8.98
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)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19305526) is N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccccc2Br)c2ccccc2)c1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZJMFCEBVQDXDMJ-WEMUVCOSSA-N. The full InChI is InChI=1S/C36H27BrClN3O3S/c37-29-19-8-10-21-31(29)40-36(44)33(24-12-3-1-4-13-24)45-28-18-11-17-27(23-28)39-35(43)32(22-26-16-7-9-20-30(26)38)41-34(42)25-14-5-2-6-15-25/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-22+.

What are the key properties of N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 697.05 g/mol, XLogP of 8.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).