N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H32N4O4S — CID 22190034

About N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190034) has the molecular formula C34H32N4O4S and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22190034
• Molecular Formula: C34H32N4O4S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.21
• IUPAC Name: N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccc(C)cc3)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C34H32N4O4S/c1-22-9-11-25(12-10-22)21-31(38-33(41)26-7-5-4-6-8-26)34(42)37-29-17-19-30(20-18-29)43-23(2)32(40)36-28-15-13-27(14-16-28)35-24(3)39/h4-21,23H,1-3H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41)/b31-21-
• InChIKey: AFNOKXMVFOWPDQ-YQYKVWLJSA-N
• XLogP: 6.48
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	6.48
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-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22190034) is N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

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

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

The InChIKey is AFNOKXMVFOWPDQ-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H32N4O4S/c1-22-9-11-25(12-10-22)21-31(38-33(41)26-7-5-4-6-8-26)34(42)37-29-17-19-30(20-18-29)43-23(2)32(40)36-28-15-13-27(14-16-28)35-24(3)39/h4-21,23H,1-3H3,(H,35,39)(H,36,40)(H,37,42)(H,38,41)/b31-21-.

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

N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 592.72 g/mol, XLogP of 6.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).