N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C39H33Cl2N3O3S — CID 22188238

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

N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22188238) has the molecular formula C39H33Cl2N3O3S and a molecular weight of 694.68 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22188238
• Molecular Formula: C39H33Cl2N3O3S
• Molecular Weight: 694.68 g/mol
• Exact Mass: 693.16
• IUPAC Name: N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C39H33Cl2N3O3S/c1-25(2)27-15-13-26(14-16-27)23-35(44-37(45)29-11-7-4-8-12-29)38(46)42-31-18-20-32(21-19-31)48-36(28-9-5-3-6-10-28)39(47)43-34-22-17-30(40)24-33(34)41/h3-25,36H,1-2H3,(H,42,46)(H,43,47)(H,44,45)/b35-23-
• InChIKey: FLRZLDHQOXRFMS-NHYZDEDTSA-N
• XLogP: 10.00
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	10.00
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-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22188238) is N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3)cc2)cc1.

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

The InChIKey is FLRZLDHQOXRFMS-NHYZDEDTSA-N. The full InChI is InChI=1S/C39H33Cl2N3O3S/c1-25(2)27-15-13-26(14-16-27)23-35(44-37(45)29-11-7-4-8-12-29)38(46)42-31-18-20-32(21-19-31)48-36(28-9-5-3-6-10-28)39(47)43-34-22-17-30(40)24-33(34)41/h3-25,36H,1-2H3,(H,42,46)(H,43,47)(H,44,45)/b35-23-.

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

N-[(Z)-3-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 694.68 g/mol, XLogP of 10.00, 11 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-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).