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

C33H25BrN4O7S — CID 99679752

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

N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 99679752) has the molecular formula C33H25BrN4O7S and a molecular weight of 701.56 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 99679752
• Molecular Formula: C33H25BrN4O7S
• Molecular Weight: 701.56 g/mol
• Exact Mass: 700.06
• IUPAC Name: N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)ccc1Br
• InChI: InChI=1S/C33H25BrN4O7S/c1-45-28-17-20(10-15-26(28)34)16-27(36-31(40)21-6-3-2-4-7-21)32(41)35-22-8-5-9-25(18-22)46-29-19-30(39)37(33(29)42)23-11-13-24(14-12-23)38(43)44/h2-18,29H,19H2,1H3,(H,35,41)(H,36,40)/b27-16-/t29-/m1/s1
• InChIKey: IVZFXLPEQIKWJN-YVBHXKDBSA-N
• XLogP: 6.20
• TPSA: 147.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 99679752) is N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-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-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)c2)ccc1Br.

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

The InChIKey is IVZFXLPEQIKWJN-YVBHXKDBSA-N. The full InChI is InChI=1S/C33H25BrN4O7S/c1-45-28-17-20(10-15-26(28)34)16-27(36-31(40)21-6-3-2-4-7-21)32(41)35-22-8-5-9-25(18-22)46-29-19-30(39)37(33(29)42)23-11-13-24(14-12-23)38(43)44/h2-18,29H,19H2,1H3,(H,35,41)(H,36,40)/b27-16-/t29-/m1/s1.

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

N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 701.56 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromo-3-methoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).