N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H26ClN3O3S — CID 19313162

About N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313162) has the molecular formula C31H26ClN3O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313162
• Molecular Formula: C31H26ClN3O3S
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.14
• IUPAC Name: N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2)c1
• InChI: InChI=1S/C31H26ClN3O3S/c1-21-9-5-6-12-23(21)17-28(35-30(37)22-10-3-2-4-11-22)31(38)34-26-15-8-16-27(19-26)39-20-29(36)33-25-14-7-13-24(32)18-25/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-17-
• InChIKey: TZYZUIPEDNKWKT-QRQIAZFYSA-N
• XLogP: 6.79
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	6.79
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-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313162) is N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is TZYZUIPEDNKWKT-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H26ClN3O3S/c1-21-9-5-6-12-23(21)17-28(35-30(37)22-10-3-2-4-11-22)31(38)34-26-15-8-16-27(19-26)39-20-29(36)33-25-14-7-13-24(32)18-25/h2-19H,20H2,1H3,(H,33,36)(H,34,38)(H,35,37)/b28-17-.

What are the key properties of N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 556.09 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).