N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H25F4N3O5S — CID 21385518

About N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21385518) has the molecular formula C32H25F4N3O5S and a molecular weight of 639.63 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21385518
• Molecular Formula: C32H25F4N3O5S
• Molecular Weight: 639.63 g/mol
• Exact Mass: 639.15
• IUPAC Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3c(F)c(F)cc(F)c3F)cc2)c1OC
• InChI: InChI=1S/C32H25F4N3O5S/c1-43-25-10-6-9-19(30(25)44-2)15-24(38-31(41)18-7-4-3-5-8-18)32(42)37-20-11-13-21(14-12-20)45-17-26(40)39-29-27(35)22(33)16-23(34)28(29)36/h3-16H,17H2,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b24-15-
• InChIKey: DPJJGHAPIZVGED-IWIPYMOSSA-N
• XLogP: 6.40
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21385518) is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3c(F)c(F)cc(F)c3F)cc2)c1OC.

What is the InChIKey of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is DPJJGHAPIZVGED-IWIPYMOSSA-N. The full InChI is InChI=1S/C32H25F4N3O5S/c1-43-25-10-6-9-19(30(25)44-2)15-24(38-31(41)18-7-4-3-5-8-18)32(42)37-20-11-13-21(14-12-20)45-17-26(40)39-29-27(35)22(33)16-23(34)28(29)36/h3-16H,17H2,1-2H3,(H,37,42)(H,38,41)(H,39,40)/b24-15-.

What are the key properties of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 639.63 g/mol, XLogP of 6.40, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).