N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C32H25BrF3N3O3S — CID 19314813

About N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19314813) has the molecular formula C32H25BrF3N3O3S and a molecular weight of 668.54 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19314813
• Molecular Formula: C32H25BrF3N3O3S
• Molecular Weight: 668.54 g/mol
• Exact Mass: 667.08
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H25BrF3N3O3S/c1-20(29(40)37-25-13-6-11-23(18-25)32(34,35)36)43-27-15-7-14-26(19-27)38-31(42)28(17-21-8-5-12-24(33)16-21)39-30(41)22-9-3-2-4-10-22/h2-20H,1H3,(H,37,40)(H,38,42)(H,39,41)/b28-17+
• InChIKey: DXIROLJGJLSABN-OGLMXYFKSA-N
• XLogP: 8.00
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.54
LogP ≤ 5	8.00
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)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19314813) is N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is DXIROLJGJLSABN-OGLMXYFKSA-N. The full InChI is InChI=1S/C32H25BrF3N3O3S/c1-20(29(40)37-25-13-6-11-23(18-25)32(34,35)36)43-27-15-7-14-26(19-27)38-31(42)28(17-21-8-5-12-24(33)16-21)39-30(41)22-9-3-2-4-10-22/h2-20H,1H3,(H,37,40)(H,38,42)(H,39,41)/b28-17+.

What are the key properties of N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 668.54 g/mol, XLogP of 8.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(3-bromophenyl)-3-oxo-3-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).