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

C32H23BrFN3O4S — CID 21172380

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21172380) has the molecular formula C32H23BrFN3O4S and a molecular weight of 644.52 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21172380
• Molecular Formula: C32H23BrFN3O4S
• Molecular Weight: 644.52 g/mol
• Exact Mass: 643.06
• IUPAC Name: N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C32H23BrFN3O4S/c33-22-8-4-5-20(17-22)18-27(36-30(39)21-6-2-1-3-7-21)31(40)35-24-11-15-26(16-12-24)42-28-19-29(38)37(32(28)41)25-13-9-23(34)10-14-25/h1-18,28H,19H2,(H,35,40)(H,36,39)/b27-18-
• InChIKey: UZTNSRRLBNHVFV-IMRQLAEWSA-N
• XLogP: 6.42
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	6.42
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-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21172380) is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1.

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

The InChIKey is UZTNSRRLBNHVFV-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H23BrFN3O4S/c33-22-8-4-5-20(17-22)18-27(36-30(39)21-6-2-1-3-7-21)31(40)35-24-11-15-26(16-12-24)42-28-19-29(38)37(32(28)41)25-13-9-23(34)10-14-25/h1-18,28H,19H2,(H,35,40)(H,36,39)/b27-18-.

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 644.52 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21172380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).