N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H26Cl2N2O4S — CID 22783293

About N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783293) has the molecular formula C32H26Cl2N2O4S and a molecular weight of 605.54 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22783293
• Molecular Formula: C32H26Cl2N2O4S
• Molecular Weight: 605.54 g/mol
• Exact Mass: 604.10
• IUPAC Name: N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C32H26Cl2N2O4S/c1-2-40-26-14-9-21(10-15-26)30(37)20-41-27-16-12-25(13-17-27)35-32(39)29(18-23-8-11-24(33)19-28(23)34)36-31(38)22-6-4-3-5-7-22/h3-19H,2,20H2,1H3,(H,35,39)(H,36,38)/b29-18-
• InChIKey: NSBNEMIJBAANCN-MIXAMLLLSA-N
• XLogP: 7.78
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
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-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783293) is N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NSBNEMIJBAANCN-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H26Cl2N2O4S/c1-2-40-26-14-9-21(10-15-26)30(37)20-41-27-16-12-25(13-17-27)35-32(39)29(18-23-8-11-24(33)19-28(23)34)36-31(38)22-6-4-3-5-7-22/h3-19H,2,20H2,1H3,(H,35,39)(H,36,38)/b29-18-.

What are the key properties of N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 605.54 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).