N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H23F7N4O5S — CID 19311850

About N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311850) has the molecular formula C33H23F7N4O5S and a molecular weight of 720.62 g/mol. Its IUPAC name is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311850
• Molecular Formula: C33H23F7N4O5S
• Molecular Weight: 720.62 g/mol
• Exact Mass: 720.13
• IUPAC Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C33H23F7N4O5S/c1-2-23(32(47)43-29-27(36)25(34)24(33(38,39)40)26(35)28(29)37)50-21-10-6-9-19(16-21)41-31(46)22(42-30(45)18-7-4-3-5-8-18)15-17-11-13-20(14-12-17)44(48)49/h3-16,23H,2H2,1H3,(H,41,46)(H,42,45)(H,43,47)/b22-15+
• InChIKey: LHRQKUHJLDGYFR-PXLXIMEGSA-N
• XLogP: 8.09
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.62
LogP ≤ 5	8.09
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311850) is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is LHRQKUHJLDGYFR-PXLXIMEGSA-N. The full InChI is InChI=1S/C33H23F7N4O5S/c1-2-23(32(47)43-29-27(36)25(34)24(33(38,39)40)26(35)28(29)37)50-21-10-6-9-19(16-21)41-31(46)22(42-30(45)18-7-4-3-5-8-18)15-17-11-13-20(14-12-17)44(48)49/h3-16,23H,2H2,1H3,(H,41,46)(H,42,45)(H,43,47)/b22-15+.

What are the key properties of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 720.62 g/mol, XLogP of 8.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[1-oxo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).