N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H27FN4O5S — CID 21384730

About N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384730) has the molecular formula C36H27FN4O5S and a molecular weight of 646.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384730
• Molecular Formula: C36H27FN4O5S
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.17
• IUPAC Name: N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccccc2F)c2ccccc2)cc1)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1
• InChI: InChI=1S/C36H27FN4O5S/c37-29-16-8-9-17-30(29)39-36(44)33(24-11-3-1-4-12-24)47-28-21-19-27(20-22-28)38-35(43)31(40-34(42)25-13-5-2-6-14-25)23-26-15-7-10-18-32(26)41(45)46/h1-23,33H,(H,38,43)(H,39,44)(H,40,42)/b31-23-
• InChIKey: JAGXQCVSXOJJQQ-SXBRIOAWSA-N
• XLogP: 7.62
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	7.62
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)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384730) is N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccccc2F)c2ccccc2)cc1)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JAGXQCVSXOJJQQ-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H27FN4O5S/c37-29-16-8-9-17-30(29)39-36(44)33(24-11-3-1-4-12-24)47-28-21-19-27(20-22-28)38-35(43)31(40-34(42)25-13-5-2-6-14-25)23-26-15-7-10-18-32(26)41(45)46/h1-23,33H,(H,38,43)(H,39,44)(H,40,42)/b31-23-.

What are the key properties of N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 646.70 g/mol, XLogP of 7.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).