N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C31H23F3N4O5S — CID 21384617

About N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384617) has the molecular formula C31H23F3N4O5S and a molecular weight of 620.61 g/mol. Its IUPAC name is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21384617
• Molecular Formula: C31H23F3N4O5S
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.13
• IUPAC Name: N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H23F3N4O5S/c32-31(33,34)24-11-5-6-12-25(24)36-28(39)19-44-23-16-14-22(15-17-23)35-30(41)26(37-29(40)20-8-2-1-3-9-20)18-21-10-4-7-13-27(21)38(42)43/h1-18H,19H2,(H,35,41)(H,36,39)(H,37,40)/b26-18-
• InChIKey: UPCLJQXBOBKQPB-ITYLOYPMSA-N
• XLogP: 6.75
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	6.75
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-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384617) is N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is UPCLJQXBOBKQPB-ITYLOYPMSA-N. The full InChI is InChI=1S/C31H23F3N4O5S/c32-31(33,34)24-11-5-6-12-25(24)36-28(39)19-44-23-16-14-22(15-17-23)35-30(41)26(37-29(40)20-8-2-1-3-9-20)18-21-10-4-7-13-27(21)38(42)43/h1-18H,19H2,(H,35,41)(H,36,39)(H,37,40)/b26-18-.

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

N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 620.61 g/mol, XLogP of 6.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-nitrophenyl)-3-oxo-3-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).