N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C32H24ClN3O4S — CID 22783815

About N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783815) has the molecular formula C32H24ClN3O4S and a molecular weight of 582.08 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22783815
• Molecular Formula: C32H24ClN3O4S
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.12
• IUPAC Name: N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1)/C(=C/c1cccc(Cl)c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C32H24ClN3O4S/c33-23-10-6-7-21(19-23)20-28(35-29(37)22-8-2-1-3-9-22)30(38)34-24-13-15-25(16-14-24)41-18-17-36-31(39)26-11-4-5-12-27(26)32(36)40/h1-16,19-20H,17-18H2,(H,34,38)(H,35,37)/b28-20-
• InChIKey: XOAJUYWGHXURGU-RRAHZORUSA-N
• XLogP: 6.14
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783815) is N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1)/C(=C/c1cccc(Cl)c1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XOAJUYWGHXURGU-RRAHZORUSA-N. The full InChI is InChI=1S/C32H24ClN3O4S/c33-23-10-6-7-21(19-23)20-28(35-29(37)22-8-2-1-3-9-22)30(38)34-24-13-15-25(16-14-24)41-18-17-36-31(39)26-11-4-5-12-27(26)32(36)40/h1-16,19-20H,17-18H2,(H,34,38)(H,35,37)/b28-20-.

What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 582.08 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).