N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H28Cl3N3O3S — CID 21384908

About N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384908) has the molecular formula C37H28Cl3N3O3S and a molecular weight of 701.08 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384908
• Molecular Formula: C37H28Cl3N3O3S
• Molecular Weight: 701.08 g/mol
• Exact Mass: 699.09
• IUPAC Name: N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C37H28Cl3N3O3S/c1-23-15-16-27(38)22-31(23)42-37(46)34(24-9-4-2-5-10-24)47-29-19-17-28(18-20-29)41-36(45)32(21-26-13-8-14-30(39)33(26)40)43-35(44)25-11-6-3-7-12-25/h2-22,34H,1H3,(H,41,45)(H,42,46)(H,43,44)/b32-21-
• InChIKey: ADBUNELYLPBTAT-QXPFVDMISA-N
• XLogP: 9.84
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.08
LogP ≤ 5	9.84
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-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384908) is N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ADBUNELYLPBTAT-QXPFVDMISA-N. The full InChI is InChI=1S/C37H28Cl3N3O3S/c1-23-15-16-27(38)22-31(23)42-37(46)34(24-9-4-2-5-10-24)47-29-19-17-28(18-20-29)41-36(45)32(21-26-13-8-14-30(39)33(26)40)43-35(44)25-11-6-3-7-12-25/h2-22,34H,1H3,(H,41,45)(H,42,46)(H,43,44)/b32-21-.

What are the key properties of N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 701.08 g/mol, XLogP of 9.84, 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-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).