N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O4S — CID 22187251

About N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187251) has the molecular formula C33H30ClN3O4S and a molecular weight of 600.14 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187251
• Molecular Formula: C33H30ClN3O4S
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.16
• IUPAC Name: N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc(Cl)c3)cc2)cc1
• InChI: InChI=1S/C33H30ClN3O4S/c1-3-41-28-16-12-23(13-17-28)20-30(37-32(39)24-8-5-4-6-9-24)33(40)35-26-14-18-29(19-15-26)42-22(2)31(38)36-27-11-7-10-25(34)21-27/h4-22H,3H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b30-20-
• InChIKey: CFCZYXOKKZYDOW-COEJQBHMSA-N
• XLogP: 7.27
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	7.27
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-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187251) is N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cccc(Cl)c3)cc2)cc1.

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

The InChIKey is CFCZYXOKKZYDOW-COEJQBHMSA-N. The full InChI is InChI=1S/C33H30ClN3O4S/c1-3-41-28-16-12-23(13-17-28)20-30(37-32(39)24-8-5-4-6-9-24)33(40)35-26-14-18-29(19-15-26)42-22(2)31(38)36-27-11-7-10-25(34)21-27/h4-22H,3H2,1-2H3,(H,35,40)(H,36,38)(H,37,39)/b30-20-.

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

N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 600.14 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).