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

C32H27Cl2N3O4S — CID 19307076

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

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307076) has the molecular formula C32H27Cl2N3O4S and a molecular weight of 620.56 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307076
• Molecular Formula: C32H27Cl2N3O4S
• Molecular Weight: 620.56 g/mol
• Exact Mass: 619.11
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C32H27Cl2N3O4S/c1-20(30(38)35-22-11-6-13-24(17-22)41-2)42-25-14-7-12-23(18-25)36-32(40)29(19-26-27(33)15-8-16-28(26)34)37-31(39)21-9-4-3-5-10-21/h3-20H,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b29-19+
• InChIKey: YTYOCDBIFAEKJG-VUTHCHCSSA-N
• XLogP: 7.53
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	7.53
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)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307076) is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)c1.

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

The InChIKey is YTYOCDBIFAEKJG-VUTHCHCSSA-N. The full InChI is InChI=1S/C32H27Cl2N3O4S/c1-20(30(38)35-22-11-6-13-24(17-22)41-2)42-25-14-7-12-23(18-25)36-32(40)29(19-26-27(33)15-8-16-28(26)34)37-31(39)21-9-4-3-5-10-21/h3-20H,1-2H3,(H,35,38)(H,36,40)(H,37,39)/b29-19+.

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

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 620.56 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).