N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C35H34BrN3O3S — CID 19311215

About N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311215) has the molecular formula C35H34BrN3O3S and a molecular weight of 656.65 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19311215
• Molecular Formula: C35H34BrN3O3S
• Molecular Weight: 656.65 g/mol
• Exact Mass: 655.15
• IUPAC Name: N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C35H34BrN3O3S/c1-4-32(35(42)37-28-19-17-27(36)18-20-28)43-30-12-8-11-29(22-30)38-34(41)31(39-33(40)26-9-6-5-7-10-26)21-24-13-15-25(16-14-24)23(2)3/h5-23,32H,4H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b31-21+
• InChIKey: PTJOJYNATWLSIO-NJZRLIGZSA-N
• XLogP: 8.49
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311215) is N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is PTJOJYNATWLSIO-NJZRLIGZSA-N. The full InChI is InChI=1S/C35H34BrN3O3S/c1-4-32(35(42)37-28-19-17-27(36)18-20-28)43-30-12-8-11-29(22-30)38-34(41)31(39-33(40)26-9-6-5-7-10-26)21-24-13-15-25(16-14-24)23(2)3/h5-23,32H,4H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/b31-21+.

What are the key properties of N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 656.65 g/mol, XLogP of 8.49, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).