N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H31BrN4O4S — CID 22191224

About N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191224) has the molecular formula C38H31BrN4O4S and a molecular weight of 719.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22191224
• Molecular Formula: C38H31BrN4O4S
• Molecular Weight: 719.66 g/mol
• Exact Mass: 718.12
• IUPAC Name: N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C38H31BrN4O4S/c1-25(44)40-30-16-18-31(19-17-30)42-38(47)35(27-8-4-2-5-9-27)48-33-22-20-32(21-23-33)41-37(46)34(24-26-12-14-29(39)15-13-26)43-36(45)28-10-6-3-7-11-28/h2-24,35H,1H3,(H,40,44)(H,41,46)(H,42,47)(H,43,45)/b34-24-
• InChIKey: LIYHANPUZGPRCC-BCJTWVECSA-N
• XLogP: 8.29
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.66
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22191224) is N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)Nc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

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

The InChIKey is LIYHANPUZGPRCC-BCJTWVECSA-N. The full InChI is InChI=1S/C38H31BrN4O4S/c1-25(44)40-30-16-18-31(19-17-30)42-38(47)35(27-8-4-2-5-9-27)48-33-22-20-32(21-23-33)41-37(46)34(24-26-12-14-29(39)15-13-26)43-36(45)28-10-6-3-7-11-28/h2-24,35H,1H3,(H,40,44)(H,41,46)(H,42,47)(H,43,45)/b34-24-.

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

N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 719.66 g/mol, XLogP of 8.29, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).