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

C46H41N3O4S — CID 19312776

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

N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19312776) has the molecular formula C46H41N3O4S and a molecular weight of 731.92 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19312776
• Molecular Formula: C46H41N3O4S
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.28
• IUPAC Name: N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C46H41N3O4S/c1-2-3-30-53-40-28-26-38(27-29-40)47-46(52)43(36-16-9-5-10-17-36)54-41-21-13-20-39(32-41)48-45(51)42(49-44(50)37-18-11-6-12-19-37)31-33-22-24-35(25-23-33)34-14-7-4-8-15-34/h4-29,31-32,43H,2-3,30H2,1H3,(H,47,52)(H,48,51)(H,49,50)/b42-31+
• InChIKey: HRAMMRROONLLHB-FEMONOMJSA-N
• XLogP: 10.41
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19312776) is N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

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

The InChIKey is HRAMMRROONLLHB-FEMONOMJSA-N. The full InChI is InChI=1S/C46H41N3O4S/c1-2-3-30-53-40-28-26-38(27-29-40)47-46(52)43(36-16-9-5-10-17-36)54-41-21-13-20-39(32-41)48-45(51)42(49-44(50)37-18-11-6-12-19-37)31-33-22-24-35(25-23-33)34-14-7-4-8-15-34/h4-29,31-32,43H,2-3,30H2,1H3,(H,47,52)(H,48,51)(H,49,50)/b42-31+.

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

N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 731.92 g/mol, XLogP of 10.41, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).