N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide

C32H21BrCl2FN3O4S — CID 19057598

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

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 19057598) has the molecular formula C32H21BrCl2FN3O4S and a molecular weight of 713.41 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• PubChem CID: 19057598
• Molecular Formula: C32H21BrCl2FN3O4S
• Molecular Weight: 713.41 g/mol
• Exact Mass: 710.98
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
• SMILES: O=C(Nc1cccc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C32H21BrCl2FN3O4S/c33-19-10-8-18(9-11-19)12-27(38-30(41)25-6-1-2-7-26(25)36)31(42)37-22-4-3-5-24(16-22)44-28-17-29(40)39(32(28)43)23-14-20(34)13-21(35)15-23/h1-16,28H,17H2,(H,37,42)(H,38,41)/b27-12-
• InChIKey: MWKZLFYNIRAJIA-PPDIBHTLSA-N
• XLogP: 7.73
• 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	713.41
LogP ≤ 5	7.73
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-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 19057598) is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.

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

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is O=C(Nc1cccc(SC2CC(=O)N(c3cc(Cl)cc(Cl)c3)C2=O)c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1F.

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

The InChIKey is MWKZLFYNIRAJIA-PPDIBHTLSA-N. The full InChI is InChI=1S/C32H21BrCl2FN3O4S/c33-19-10-8-18(9-11-19)12-27(38-30(41)25-6-1-2-7-26(25)36)31(42)37-22-4-3-5-24(16-22)44-28-17-29(40)39(32(28)43)23-14-20(34)13-21(35)15-23/h1-16,28H,17H2,(H,37,42)(H,38,41)/b27-12-.

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

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 713.41 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 19057598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).