N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H27F3N4O5S — CID 19306388

About N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19306388) has the molecular formula C37H27F3N4O5S and a molecular weight of 696.71 g/mol. Its IUPAC name is N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19306388
• Molecular Formula: C37H27F3N4O5S
• Molecular Weight: 696.71 g/mol
• Exact Mass: 696.17
• IUPAC Name: N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1)/C(=C\c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
• InChI: InChI=1S/C37H27F3N4O5S/c38-37(39,40)29-19-8-9-20-30(29)42-36(47)33(24-12-3-1-4-13-24)50-28-18-11-17-27(23-28)41-35(46)31(43-34(45)25-14-5-2-6-15-25)22-26-16-7-10-21-32(26)44(48)49/h1-23,33H,(H,41,46)(H,42,47)(H,43,45)/b31-22+
• InChIKey: BZGJVTPJYIROAA-DFKUXCBWSA-N
• XLogP: 8.50
• 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	696.71
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19306388) is N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2)c1)/C(=C\c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is BZGJVTPJYIROAA-DFKUXCBWSA-N. The full InChI is InChI=1S/C37H27F3N4O5S/c38-37(39,40)29-19-8-9-20-30(29)42-36(47)33(24-12-3-1-4-13-24)50-28-18-11-17-27(23-28)41-35(46)31(43-34(45)25-14-5-2-6-15-25)22-26-16-7-10-21-32(26)44(48)49/h1-23,33H,(H,41,46)(H,42,47)(H,43,45)/b31-22+.

What are the key properties of N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 696.71 g/mol, XLogP of 8.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).