N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C35H30BrN3O4S — CID 99679648

About N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 99679648) has the molecular formula C35H30BrN3O4S and a molecular weight of 668.61 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 99679648
• Molecular Formula: C35H30BrN3O4S
• Molecular Weight: 668.61 g/mol
• Exact Mass: 667.11
• IUPAC Name: N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2)cc1
• InChI: InChI=1S/C35H30BrN3O4S/c1-22(2)24-13-11-23(12-14-24)19-30(38-33(41)25-7-4-3-5-8-25)34(42)37-27-9-6-10-29(20-27)44-31-21-32(40)39(35(31)43)28-17-15-26(36)16-18-28/h3-20,22,31H,21H2,1-2H3,(H,37,42)(H,38,41)/b30-19-/t31-/m0/s1
• InChIKey: HJUOPPABHCQOQB-OYBLHVSXSA-N
• XLogP: 7.41
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.61
LogP ≤ 5	7.41
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)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 99679648) is N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)c2)cc1.

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

The InChIKey is HJUOPPABHCQOQB-OYBLHVSXSA-N. The full InChI is InChI=1S/C35H30BrN3O4S/c1-22(2)24-13-11-23(12-14-24)19-30(38-33(41)25-7-4-3-5-8-25)34(42)37-27-9-6-10-29(20-27)44-31-21-32(40)39(35(31)43)28-17-15-26(36)16-18-28/h3-20,22,31H,21H2,1-2H3,(H,37,42)(H,38,41)/b30-19-/t31-/m0/s1.

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

N-[(Z)-3-[3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 668.61 g/mol, XLogP of 7.41, 9 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-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).