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

C32H26Cl3N3O4S — CID 19307093

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

N-[(E)-3-[3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307093) has the molecular formula C32H26Cl3N3O4S and a molecular weight of 655.00 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-4-methoxyanilino)-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-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307093
• Molecular Formula: C32H26Cl3N3O4S
• Molecular Weight: 655.00 g/mol
• Exact Mass: 653.07
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C32H26Cl3N3O4S/c1-19(30(39)36-22-14-15-29(42-2)27(35)17-22)43-23-11-6-10-21(16-23)37-32(41)28(18-24-25(33)12-7-13-26(24)34)38-31(40)20-8-4-3-5-9-20/h3-19H,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b28-18+
• InChIKey: HHYLYAGCLUIYLJ-MTDXEUNCSA-N
• XLogP: 8.18
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.00
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
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-(3-chloro-4-methoxyanilino)-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-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307093) is N-[(E)-3-[3-[1-(3-chloro-4-methoxyanilino)-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-(3-chloro-4-methoxyanilino)-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-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)cc1Cl.

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

The InChIKey is HHYLYAGCLUIYLJ-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H26Cl3N3O4S/c1-19(30(39)36-22-14-15-29(42-2)27(35)17-22)43-23-11-6-10-21(16-23)37-32(41)28(18-24-25(33)12-7-13-26(24)34)38-31(40)20-8-4-3-5-9-20/h3-19H,1-2H3,(H,36,39)(H,37,41)(H,38,40)/b28-18+.

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

N-[(E)-3-[3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.00 g/mol, XLogP of 8.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).