N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C38H32N4O5S — CID 22784230

About N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 22784230) has the molecular formula C38H32N4O5S and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 22784230
• Molecular Formula: C38H32N4O5S
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.21
• IUPAC Name: N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1)C(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H32N4O5S/c1-2-35(38(45)41(30-14-8-4-9-15-30)31-16-10-5-11-17-31)48-33-24-20-29(21-25-33)39-37(44)34(40-36(43)28-12-6-3-7-13-28)26-27-18-22-32(23-19-27)42(46)47/h3-26,35H,2H2,1H3,(H,39,44)(H,40,43)/b34-26-
• InChIKey: MJALOGMAYLYJKH-CLIDGEQKSA-N
• XLogP: 8.24
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
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-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 22784230) is N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc1)C(=O)N(c1ccccc1)c1ccccc1.

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

The InChIKey is MJALOGMAYLYJKH-CLIDGEQKSA-N. The full InChI is InChI=1S/C38H32N4O5S/c1-2-35(38(45)41(30-14-8-4-9-15-30)31-16-10-5-11-17-31)48-33-24-20-29(21-25-33)39-37(44)34(40-36(43)28-12-6-3-7-13-28)26-27-18-22-32(23-19-27)42(46)47/h3-26,35H,2H2,1H3,(H,39,44)(H,40,43)/b34-26-.

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

N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 656.76 g/mol, XLogP of 8.24, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).