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

C32H22BrFN4O6S — CID 19057577

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

N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19057577) has the molecular formula C32H22BrFN4O6S and a molecular weight of 689.52 g/mol. Its IUPAC name is N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19057577
• Molecular Formula: C32H22BrFN4O6S
• Molecular Weight: 689.52 g/mol
• Exact Mass: 688.04
• IUPAC Name: N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)/C(=C/c1c(F)cccc1Br)NC(=O)c1ccccc1
• InChI: InChI=1S/C32H22BrFN4O6S/c33-25-10-5-11-26(34)24(25)17-27(36-30(40)19-6-2-1-3-7-19)31(41)35-20-8-4-9-23(16-20)45-28-18-29(39)37(32(28)42)21-12-14-22(15-13-21)38(43)44/h1-17,28H,18H2,(H,35,41)(H,36,40)/b27-17-
• InChIKey: CCIYQWMALUUZJL-PKAZHMFMSA-N
• XLogP: 6.33
• TPSA: 138.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.52
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19057577) is N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1)/C(=C/c1c(F)cccc1Br)NC(=O)c1ccccc1.

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

The InChIKey is CCIYQWMALUUZJL-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H22BrFN4O6S/c33-25-10-5-11-26(34)24(25)17-27(36-30(40)19-6-2-1-3-7-19)31(41)35-20-8-4-9-23(16-20)45-28-18-29(39)37(32(28)42)21-12-14-22(15-13-21)38(43)44/h1-17,28H,18H2,(H,35,41)(H,36,40)/b27-17-.

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

N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 689.52 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-bromo-6-fluorophenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).