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

C32H25F4N3O3S — CID 19304937

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

N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304937) has the molecular formula C32H25F4N3O3S and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19304937
• Molecular Formula: C32H25F4N3O3S
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.16
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C32H25F4N3O3S/c1-2-26(32(42)39-29-27(35)23(33)18-24(34)28(29)36)43-22-15-9-14-21(17-22)37-31(41)25(16-19-10-5-3-6-11-19)38-30(40)20-12-7-4-8-13-20/h3-18,26H,2H2,1H3,(H,37,41)(H,38,40)(H,39,42)/b25-16-
• InChIKey: YWCHCLVUDFFYPN-XYGWBWBKSA-N
• XLogP: 7.16
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	7.16
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)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide (CID 19304937) is N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide.

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

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

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

The InChIKey is YWCHCLVUDFFYPN-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H25F4N3O3S/c1-2-26(32(42)39-29-27(35)23(33)18-24(34)28(29)36)43-22-15-9-14-21(17-22)37-31(41)25(16-19-10-5-3-6-11-19)38-30(40)20-12-7-4-8-13-20/h3-18,26H,2H2,1H3,(H,37,41)(H,38,40)(H,39,42)/b25-16-.

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

N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 607.63 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).