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

C36H26BrCl2N3O3S — CID 21385110

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

N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385110) has the molecular formula C36H26BrCl2N3O3S and a molecular weight of 731.50 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-bromoanilino)-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-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385110
• Molecular Formula: C36H26BrCl2N3O3S
• Molecular Weight: 731.50 g/mol
• Exact Mass: 729.03
• IUPAC Name: N-[(Z)-3-[4-[2-(4-bromoanilino)-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)cc2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H26BrCl2N3O3S/c37-26-12-15-28(16-13-26)41-36(45)33(23-7-3-1-4-8-23)46-30-19-17-29(18-20-30)40-35(44)32(21-25-11-14-27(38)22-31(25)39)42-34(43)24-9-5-2-6-10-24/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-21-
• InChIKey: ZNTPXUNRXPNZJW-QXPFVDMISA-N
• XLogP: 9.64
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.50
LogP ≤ 5	9.64
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-bromoanilino)-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-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21385110) is N-[(Z)-3-[4-[2-(4-bromoanilino)-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-bromoanilino)-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-bromoanilino)-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)cc2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

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

The InChIKey is ZNTPXUNRXPNZJW-QXPFVDMISA-N. The full InChI is InChI=1S/C36H26BrCl2N3O3S/c37-26-12-15-28(16-13-26)41-36(45)33(23-7-3-1-4-8-23)46-30-19-17-29(18-20-30)40-35(44)32(21-25-11-14-27(38)22-31(25)39)42-34(43)24-9-5-2-6-10-24/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-21-.

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

N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 731.50 g/mol, XLogP of 9.64, 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-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).