N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H29FN4O5S — CID 19310756

About N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310756) has the molecular formula C37H29FN4O5S and a molecular weight of 660.73 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310756
• Molecular Formula: C37H29FN4O5S
• Molecular Weight: 660.73 g/mol
• Exact Mass: 660.18
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C37H29FN4O5S/c1-24-15-20-30(42(46)47)23-32(24)40-37(45)34(26-9-4-2-5-10-26)48-31-14-8-13-29(22-31)39-36(44)33(21-25-16-18-28(38)19-17-25)41-35(43)27-11-6-3-7-12-27/h2-23,34H,1H3,(H,39,44)(H,40,45)(H,41,43)/b33-21-
• InChIKey: GPOONCCQCOWXTR-HWIUFGAZSA-N
• XLogP: 7.92
• 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	660.73
LogP ≤ 5	7.92
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-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19310756) is N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GPOONCCQCOWXTR-HWIUFGAZSA-N. The full InChI is InChI=1S/C37H29FN4O5S/c1-24-15-20-30(42(46)47)23-32(24)40-37(45)34(26-9-4-2-5-10-26)48-31-14-8-13-29(22-31)39-36(44)33(21-25-16-18-28(38)19-17-25)41-35(43)27-11-6-3-7-12-27/h2-23,34H,1H3,(H,39,44)(H,40,45)(H,41,43)/b33-21-.

What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 660.73 g/mol, XLogP of 7.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).