N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C38H32N4O5S — CID 19312674

About N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312674) has the molecular formula C38H32N4O5S and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19312674
• Molecular Formula: C38H32N4O5S
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.21
• IUPAC Name: N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C38H32N4O5S/c1-2-35(38(45)39-30-20-22-32(23-21-30)42(46)47)48-33-15-9-14-31(25-33)40-37(44)34(41-36(43)29-12-7-4-8-13-29)24-26-16-18-28(19-17-26)27-10-5-3-6-11-27/h3-25,35H,2H2,1H3,(H,39,45)(H,40,44)(H,41,43)/b34-24+
• InChIKey: XLNYCPQPPUGQPB-JGRMKTMXSA-N
• XLogP: 8.18
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• 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	8.18
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-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312674) is N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

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

What are the key properties of N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 656.76 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).