N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H27Cl2N3O4S — CID 21172386

About N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21172386) has the molecular formula C34H27Cl2N3O4S and a molecular weight of 644.58 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21172386
• Molecular Formula: C34H27Cl2N3O4S
• Molecular Weight: 644.58 g/mol
• Exact Mass: 643.11
• IUPAC Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C34H27Cl2N3O4S/c1-20-8-6-9-21(2)31(20)39-29(40)19-28(34(39)43)44-25-16-14-24(15-17-25)37-33(42)27(18-23-12-7-13-26(35)30(23)36)38-32(41)22-10-4-3-5-11-22/h3-18,28H,19H2,1-2H3,(H,37,42)(H,38,41)/b27-18-
• InChIKey: DTROVDGZFWWDEG-IMRQLAEWSA-N
• XLogP: 7.44
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	7.44
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-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21172386) is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(C)c1N1C(=O)CC(Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)C1=O.

What is the InChIKey of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DTROVDGZFWWDEG-IMRQLAEWSA-N. The full InChI is InChI=1S/C34H27Cl2N3O4S/c1-20-8-6-9-21(2)31(20)39-29(40)19-28(34(39)43)44-25-16-14-24(15-17-25)37-33(42)27(18-23-12-7-13-26(35)30(23)36)38-32(41)22-10-4-3-5-11-22/h3-18,28H,19H2,1-2H3,(H,37,42)(H,38,41)/b27-18-.

What are the key properties of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 644.58 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21172386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).