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

C32H28ClN3O3S — CID 22189770

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

N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189770) has the molecular formula C32H28ClN3O3S and a molecular weight of 570.11 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22189770
• Molecular Formula: C32H28ClN3O3S
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.15
• IUPAC Name: N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccccc3Cl)cc2)c1
• InChI: InChI=1S/C32H28ClN3O3S/c1-21-9-8-10-23(19-21)20-29(36-31(38)24-11-4-3-5-12-24)32(39)34-25-15-17-26(18-16-25)40-22(2)30(37)35-28-14-7-6-13-27(28)33/h3-20,22H,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-20-
• InChIKey: AOUQFOBIGRIUOQ-BRPDVVIDSA-N
• XLogP: 7.18
• 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	570.11
LogP ≤ 5	7.18
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-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189770) is N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccccc3Cl)cc2)c1.

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

The InChIKey is AOUQFOBIGRIUOQ-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H28ClN3O3S/c1-21-9-8-10-23(19-21)20-29(36-31(38)24-11-4-3-5-12-24)32(39)34-25-15-17-26(18-16-25)40-22(2)30(37)35-28-14-7-6-13-27(28)33/h3-20,22H,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-20-.

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

N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 570.11 g/mol, XLogP of 7.18, 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-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).