N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H25ClFN3O5S — CID 21172353

About N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21172353) has the molecular formula C34H25ClFN3O5S and a molecular weight of 642.11 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21172353
• Molecular Formula: C34H25ClFN3O5S
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.12
• IUPAC Name: N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4c(F)cccc4Cl)NC(=O)c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C34H25ClFN3O5S/c1-20(40)21-10-14-24(15-11-21)39-31(41)19-30(34(39)44)45-25-16-12-23(13-17-25)37-33(43)29(18-26-27(35)8-5-9-28(26)36)38-32(42)22-6-3-2-4-7-22/h2-18,30H,19H2,1H3,(H,37,43)(H,38,42)/b29-18-
• InChIKey: WLECLOTWZCFZKC-MIXAMLLLSA-N
• XLogP: 6.52
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21172353) is N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)/C(=C/c4c(F)cccc4Cl)NC(=O)c4ccccc4)cc3)C2=O)cc1.

What is the InChIKey of N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WLECLOTWZCFZKC-MIXAMLLLSA-N. The full InChI is InChI=1S/C34H25ClFN3O5S/c1-20(40)21-10-14-24(15-11-21)39-31(41)19-30(34(39)44)45-25-16-12-23(13-17-25)37-33(43)29(18-26-27(35)8-5-9-28(26)36)38-32(42)22-6-3-2-4-7-22/h2-18,30H,19H2,1H3,(H,37,43)(H,38,42)/b29-18-.

What are the key properties of N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 642.11 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21172353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).