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

C31H19F7N4O5S — CID 19311778

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

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311778) has the molecular formula C31H19F7N4O5S and a molecular weight of 692.57 g/mol. Its IUPAC name is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311778
• Molecular Formula: C31H19F7N4O5S
• Molecular Weight: 692.57 g/mol
• Exact Mass: 692.10
• IUPAC Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C31H19F7N4O5S/c32-24-23(31(36,37)38)25(33)27(35)28(26(24)34)41-22(43)15-48-20-8-4-7-18(14-20)39-30(45)21(40-29(44)17-5-2-1-3-6-17)13-16-9-11-19(12-10-16)42(46)47/h1-14H,15H2,(H,39,45)(H,40,44)(H,41,43)/b21-13+
• InChIKey: HTSHBDIAWLEAHD-FYJGNVAPSA-N
• XLogP: 7.31
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.57
LogP ≤ 5	7.31
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-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311778) is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-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-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)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-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is HTSHBDIAWLEAHD-FYJGNVAPSA-N. The full InChI is InChI=1S/C31H19F7N4O5S/c32-24-23(31(36,37)38)25(33)27(35)28(26(24)34)41-22(43)15-48-20-8-4-7-18(14-20)39-30(45)21(40-29(44)17-5-2-1-3-6-17)13-16-9-11-19(12-10-16)42(46)47/h1-14H,15H2,(H,39,45)(H,40,44)(H,41,43)/b21-13+.

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

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 692.57 g/mol, XLogP of 7.31, 10 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-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).