N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H30ClN3O3S — CID 19313669

About N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313669) has the molecular formula C33H30ClN3O3S and a molecular weight of 584.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313669
• Molecular Formula: C33H30ClN3O3S
• Molecular Weight: 584.14 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(Cl)c3C)c2)cc1
• InChI: InChI=1S/C33H30ClN3O3S/c1-21-15-17-24(18-16-21)19-30(37-32(39)25-9-5-4-6-10-25)33(40)35-26-11-7-12-27(20-26)41-23(3)31(38)36-29-14-8-13-28(34)22(29)2/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+
• InChIKey: ZPQMHDSOZIKKSK-NDZAJKAJSA-N
• XLogP: 7.49
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313669) is N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3cccc(Cl)c3C)c2)cc1.

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

The InChIKey is ZPQMHDSOZIKKSK-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H30ClN3O3S/c1-21-15-17-24(18-16-21)19-30(37-32(39)25-9-5-4-6-10-25)33(40)35-26-11-7-12-27(20-26)41-23(3)31(38)36-29-14-8-13-28(34)22(29)2/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+.

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

N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 584.14 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).