N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H28Cl2N4O4S — CID 19307095

About N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307095) has the molecular formula C33H28Cl2N4O4S and a molecular weight of 647.58 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307095
• Molecular Formula: C33H28Cl2N4O4S
• Molecular Weight: 647.58 g/mol
• Exact Mass: 646.12
• IUPAC Name: N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C33H28Cl2N4O4S/c1-20(31(41)37-24-16-14-23(15-17-24)36-21(2)40)44-26-11-6-10-25(18-26)38-33(43)30(19-27-28(34)12-7-13-29(27)35)39-32(42)22-8-4-3-5-9-22/h3-20H,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H,39,42)/b30-19+
• InChIKey: AXZFRBIITSAERK-NDZAJKAJSA-N
• XLogP: 7.48
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.58
LogP ≤ 5	7.48
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-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307095) is N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)Nc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AXZFRBIITSAERK-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H28Cl2N4O4S/c1-20(31(41)37-24-16-14-23(15-17-24)36-21(2)40)44-26-11-6-10-25(18-26)38-33(43)30(19-27-28(34)12-7-13-29(27)35)39-32(42)22-8-4-3-5-9-22/h3-20H,1-2H3,(H,36,40)(H,37,41)(H,38,43)(H,39,42)/b30-19+.

What are the key properties of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 647.58 g/mol, XLogP of 7.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).