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

C32H28IN3O3S — CID 22189600

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

N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189600) has the molecular formula C32H28IN3O3S and a molecular weight of 661.57 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22189600
• Molecular Formula: C32H28IN3O3S
• Molecular Weight: 661.57 g/mol
• Exact Mass: 661.09
• IUPAC Name: N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(I)cc2)cc1
• InChI: InChI=1S/C32H28IN3O3S/c1-21-8-6-7-11-24(21)20-29(36-31(38)23-9-4-3-5-10-23)32(39)35-27-16-18-28(19-17-27)40-22(2)30(37)34-26-14-12-25(33)13-15-26/h3-20,22H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-20-
• InChIKey: KDLPUNILUHFQMN-BRPDVVIDSA-N
• XLogP: 7.13
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.57
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189600) is N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(I)cc2)cc1.

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

The InChIKey is KDLPUNILUHFQMN-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H28IN3O3S/c1-21-8-6-7-11-24(21)20-29(36-31(38)23-9-4-3-5-10-23)32(39)35-27-16-18-28(19-17-27)40-22(2)30(37)34-26-14-12-25(33)13-15-26/h3-20,22H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-20-.

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

N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 661.57 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).