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

C32H27ClFN3O3S — CID 22189983

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

N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189983) has the molecular formula C32H27ClFN3O3S and a molecular weight of 588.10 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22189983
• Molecular Formula: C32H27ClFN3O3S
• Molecular Weight: 588.10 g/mol
• Exact Mass: 587.14
• IUPAC Name: N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1
• InChI: InChI=1S/C32H27ClFN3O3S/c1-20-8-10-22(11-9-20)18-29(37-31(39)23-6-4-3-5-7-23)32(40)35-24-12-15-26(16-13-24)41-21(2)30(38)36-25-14-17-28(34)27(33)19-25/h3-19,21H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b29-18-
• InChIKey: LJCXXXPHXGMKPA-MIXAMLLLSA-N
• XLogP: 7.32
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.10
LogP ≤ 5	7.32
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-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189983) is N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-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-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1.

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

The InChIKey is LJCXXXPHXGMKPA-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H27ClFN3O3S/c1-20-8-10-22(11-9-20)18-29(37-31(39)23-6-4-3-5-7-23)32(40)35-24-12-15-26(16-13-24)41-21(2)30(38)36-25-14-17-28(34)27(33)19-25/h3-19,21H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b29-18-.

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

N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 588.10 g/mol, XLogP of 7.32, 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-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).