N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C42H32ClN3O4S — CID 21384528

About N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384528) has the molecular formula C42H32ClN3O4S and a molecular weight of 710.26 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21384528
• Molecular Formula: C42H32ClN3O4S
• Molecular Weight: 710.26 g/mol
• Exact Mass: 709.18
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C42H32ClN3O4S/c43-32-18-16-29(17-19-32)28-38(46-40(47)31-12-6-2-7-13-31)41(48)44-34-22-26-37(27-23-34)51-39(30-10-4-1-5-11-30)42(49)45-33-20-24-36(25-21-33)50-35-14-8-3-9-15-35/h1-28,39H,(H,44,48)(H,45,49)(H,46,47)/b38-28-
• InChIKey: GCMIGEXMIFREIQ-AWYAZMPSSA-N
• XLogP: 10.01
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.26
LogP ≤ 5	10.01
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)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384528) is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Oc3ccccc3)cc2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.

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

The InChIKey is GCMIGEXMIFREIQ-AWYAZMPSSA-N. The full InChI is InChI=1S/C42H32ClN3O4S/c43-32-18-16-29(17-19-32)28-38(46-40(47)31-12-6-2-7-13-31)41(48)44-34-22-26-37(27-23-34)51-39(30-10-4-1-5-11-30)42(49)45-33-20-24-36(25-21-33)50-35-14-8-3-9-15-35/h1-28,39H,(H,44,48)(H,45,49)(H,46,47)/b38-28-.

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

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 710.26 g/mol, XLogP of 10.01, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).