N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H26FN3O4S — CID 22187766

About N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187766) has the molecular formula C32H26FN3O4S and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187766
• Molecular Formula: C32H26FN3O4S
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C32H26FN3O4S/c1-21(37)23-9-13-26(14-10-23)34-30(38)20-41-28-17-15-27(16-18-28)35-32(40)29(19-22-7-11-25(33)12-8-22)36-31(39)24-5-3-2-4-6-24/h2-19H,20H2,1H3,(H,34,38)(H,35,40)(H,36,39)/b29-19-
• InChIKey: XTNRLMZFRFFQDS-CEUNXORHSA-N
• XLogP: 6.17
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	6.17
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-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187766) is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)cc2)cc1.

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

The InChIKey is XTNRLMZFRFFQDS-CEUNXORHSA-N. The full InChI is InChI=1S/C32H26FN3O4S/c1-21(37)23-9-13-26(14-10-23)34-30(38)20-41-28-17-15-27(16-18-28)35-32(40)29(19-22-7-11-25(33)12-8-22)36-31(39)24-5-3-2-4-6-24/h2-19H,20H2,1H3,(H,34,38)(H,35,40)(H,36,39)/b29-19-.

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

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 567.64 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).