N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H29Cl2N3O3S — CID 22190130

About N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190130) has the molecular formula C37H29Cl2N3O3S and a molecular weight of 666.63 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22190130
• Molecular Formula: C37H29Cl2N3O3S
• Molecular Weight: 666.63 g/mol
• Exact Mass: 665.13
• IUPAC Name: N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C37H29Cl2N3O3S/c1-24-12-14-25(15-13-24)22-33(42-35(43)27-10-6-3-7-11-27)36(44)40-28-16-19-30(20-17-28)46-34(26-8-4-2-5-9-26)37(45)41-29-18-21-31(38)32(39)23-29/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b33-22-
• InChIKey: LYFBRWOHJWFQEZ-NVMPUMLXSA-N
• XLogP: 9.18
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22190130) is N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LYFBRWOHJWFQEZ-NVMPUMLXSA-N. The full InChI is InChI=1S/C37H29Cl2N3O3S/c1-24-12-14-25(15-13-24)22-33(42-35(43)27-10-6-3-7-11-27)36(44)40-28-16-19-30(20-17-28)46-34(26-8-4-2-5-9-26)37(45)41-29-18-21-31(38)32(39)23-29/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)/b33-22-.

What are the key properties of N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 666.63 g/mol, XLogP of 9.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).