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

C37H23F7N4O5S — CID 19306450

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

N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19306450) has the molecular formula C37H23F7N4O5S and a molecular weight of 768.67 g/mol. Its IUPAC name is N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19306450
• Molecular Formula: C37H23F7N4O5S
• Molecular Weight: 768.67 g/mol
• Exact Mass: 768.13
• IUPAC Name: N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c2ccccc2)c1)/C(=C\c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
• InChI: InChI=1S/C37H23F7N4O5S/c38-28-27(37(42,43)44)29(39)31(41)32(30(28)40)47-36(51)33(20-10-3-1-4-11-20)54-24-16-9-15-23(19-24)45-35(50)25(46-34(49)21-12-5-2-6-13-21)18-22-14-7-8-17-26(22)48(52)53/h1-19,33H,(H,45,50)(H,46,49)(H,47,51)/b25-18+
• InChIKey: WBKKKIMDKMBGIK-XIEYBQDHSA-N
• XLogP: 9.05
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.67
LogP ≤ 5	9.05
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-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19306450) is N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(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-[2,3,5,6-tetrafluoro-4-(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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is WBKKKIMDKMBGIK-XIEYBQDHSA-N. The full InChI is InChI=1S/C37H23F7N4O5S/c38-28-27(37(42,43)44)29(39)31(41)32(30(28)40)47-36(51)33(20-10-3-1-4-11-20)54-24-16-9-15-23(19-24)45-35(50)25(46-34(49)21-12-5-2-6-13-21)18-22-14-7-8-17-26(22)48(52)53/h1-19,33H,(H,45,50)(H,46,49)(H,47,51)/b25-18+.

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

N-[(E)-1-(2-nitrophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 768.67 g/mol, XLogP of 9.05, 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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).