N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C43H34ClN3O4S — CID 22189332

About N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22189332) has the molecular formula C43H34ClN3O4S and a molecular weight of 724.28 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22189332
• Molecular Formula: C43H34ClN3O4S
• Molecular Weight: 724.28 g/mol
• Exact Mass: 723.20
• IUPAC Name: N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C43H34ClN3O4S/c1-51-39-26-23-35(28-37(39)44)46-43(50)40(32-13-7-3-8-14-32)52-36-24-21-34(22-25-36)45-42(49)38(47-41(48)33-15-9-4-10-16-33)27-29-17-19-31(20-18-29)30-11-5-2-6-12-30/h2-28,40H,1H3,(H,45,49)(H,46,50)(H,47,48)/b38-27-
• InChIKey: HOFGJBWLIYGTFC-SPKJYZRXSA-N
• XLogP: 9.90
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.28
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 22189332) is N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1Cl.

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

The InChIKey is HOFGJBWLIYGTFC-SPKJYZRXSA-N. The full InChI is InChI=1S/C43H34ClN3O4S/c1-51-39-26-23-35(28-37(39)44)46-43(50)40(32-13-7-3-8-14-32)52-36-24-21-34(22-25-36)45-42(49)38(47-41(48)33-15-9-4-10-16-33)27-29-17-19-31(20-18-29)30-11-5-2-6-12-30/h2-28,40H,1H3,(H,45,49)(H,46,50)(H,47,48)/b38-27-.

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

N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 724.28 g/mol, XLogP of 9.90, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).