N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H26ClFN4O5S — CID 21383869

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21383869) has the molecular formula C36H26ClFN4O5S and a molecular weight of 681.15 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21383869
• Molecular Formula: C36H26ClFN4O5S
• Molecular Weight: 681.15 g/mol
• Exact Mass: 680.13
• IUPAC Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C36H26ClFN4O5S/c37-30-12-7-13-31(38)29(30)22-32(41-34(43)24-10-5-2-6-11-24)35(44)39-26-16-20-28(21-17-26)48-33(23-8-3-1-4-9-23)36(45)40-25-14-18-27(19-15-25)42(46)47/h1-22,33H,(H,39,44)(H,40,45)(H,41,43)/b32-22-
• InChIKey: WCRZOCOHHJYRPF-JDCMOKTRSA-N
• XLogP: 8.27
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.15
LogP ≤ 5	8.27
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-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21383869) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is WCRZOCOHHJYRPF-JDCMOKTRSA-N. The full InChI is InChI=1S/C36H26ClFN4O5S/c37-30-12-7-13-31(38)29(30)22-32(41-34(43)24-10-5-2-6-11-24)35(44)39-26-16-20-28(21-17-26)48-33(23-8-3-1-4-9-23)36(45)40-25-14-18-27(19-15-25)42(46)47/h1-22,33H,(H,39,44)(H,40,45)(H,41,43)/b32-22-.

What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 681.15 g/mol, XLogP of 8.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).