N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C32H24IN3O4S — CID 99679201

About N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 99679201) has the molecular formula C32H24IN3O4S and a molecular weight of 673.53 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 99679201
• Molecular Formula: C32H24IN3O4S
• Molecular Weight: 673.53 g/mol
• Exact Mass: 673.05
• IUPAC Name: N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C32H24IN3O4S/c33-23-14-16-25(17-15-23)36-29(37)20-28(32(36)40)41-26-13-7-12-24(19-26)34-31(39)27(18-21-8-3-1-4-9-21)35-30(38)22-10-5-2-6-11-22/h1-19,28H,20H2,(H,34,39)(H,35,38)/b27-18-/t28-/m0/s1
• InChIKey: XWPNDUZECBWQIF-ASYQXOTASA-N
• XLogP: 6.12
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.53
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 99679201) is N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(S[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)c1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is XWPNDUZECBWQIF-ASYQXOTASA-N. The full InChI is InChI=1S/C32H24IN3O4S/c33-23-14-16-25(17-15-23)36-29(37)20-28(32(36)40)41-26-13-7-12-24(19-26)34-31(39)27(18-21-8-3-1-4-9-21)35-30(38)22-10-5-2-6-11-22/h1-19,28H,20H2,(H,34,39)(H,35,38)/b27-18-/t28-/m0/s1.

What are the key properties of N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 673.53 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).