N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H27Cl2N3O3S — CID 19313384

About N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313384) has the molecular formula C32H27Cl2N3O3S and a molecular weight of 604.56 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313384
• Molecular Formula: C32H27Cl2N3O3S
• Molecular Weight: 604.56 g/mol
• Exact Mass: 603.12
• IUPAC Name: N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(Cl)c3Cl)c2)c1
• InChI: InChI=1S/C32H27Cl2N3O3S/c1-20-9-6-10-22(17-20)18-28(37-31(39)23-11-4-3-5-12-23)32(40)35-24-13-7-14-25(19-24)41-21(2)30(38)36-27-16-8-15-26(33)29(27)34/h3-19,21H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b28-18+
• InChIKey: PXARTHYTBXNXBS-MTDXEUNCSA-N
• XLogP: 7.83
• 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	604.56
LogP ≤ 5	7.83
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-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313384) is N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(Cl)c3Cl)c2)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is PXARTHYTBXNXBS-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H27Cl2N3O3S/c1-20-9-6-10-22(17-20)18-28(37-31(39)23-11-4-3-5-12-23)32(40)35-24-13-7-14-25(19-24)41-21(2)30(38)36-27-16-8-15-26(33)29(27)34/h3-19,21H,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b28-18+.

What are the key properties of N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 604.56 g/mol, XLogP of 7.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).