N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H24F5N3O3S — CID 19310409

About N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19310409) has the molecular formula C32H24F5N3O3S and a molecular weight of 625.62 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19310409
• Molecular Formula: C32H24F5N3O3S
• Molecular Weight: 625.62 g/mol
• Exact Mass: 625.15
• IUPAC Name: N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C32H24F5N3O3S/c1-2-26(32(43)40-29-27(36)23(34)17-24(35)28(29)37)44-21-13-8-12-20(16-21)38-31(42)25(15-19-11-6-7-14-22(19)33)39-30(41)18-9-4-3-5-10-18/h3-17,26H,2H2,1H3,(H,38,42)(H,39,41)(H,40,43)/b25-15-
• InChIKey: DEYDJKLIKKZOGJ-MYYYXRDXSA-N
• XLogP: 7.30
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.62
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19310409) is N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is DEYDJKLIKKZOGJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C32H24F5N3O3S/c1-2-26(32(43)40-29-27(36)23(34)17-24(35)28(29)37)44-21-13-8-12-20(16-21)38-31(42)25(15-19-11-6-7-14-22(19)33)39-30(41)18-9-4-3-5-10-18/h3-17,26H,2H2,1H3,(H,38,42)(H,39,41)(H,40,43)/b25-15-.

What are the key properties of N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 625.62 g/mol, XLogP of 7.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).