N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30BrN3O3S — CID 19315117

About N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315117) has the molecular formula C33H30BrN3O3S and a molecular weight of 628.59 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19315117
• Molecular Formula: C33H30BrN3O3S
• Molecular Weight: 628.59 g/mol
• Exact Mass: 627.12
• IUPAC Name: N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c1C
• InChI: InChI=1S/C33H30BrN3O3S/c1-21-9-7-14-29(22(21)2)36-31(38)23(3)41-28-13-8-12-27(20-28)35-33(40)30(19-24-15-17-26(34)18-16-24)37-32(39)25-10-5-4-6-11-25/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+
• InChIKey: BLVUVXMATCUFOY-NDZAJKAJSA-N
• XLogP: 7.59
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	7.59
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-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315117) is N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c1C.

What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BLVUVXMATCUFOY-NDZAJKAJSA-N. The full InChI is InChI=1S/C33H30BrN3O3S/c1-21-9-7-14-29(22(21)2)36-31(38)23(3)41-28-13-8-12-27(20-28)35-33(40)30(19-24-15-17-26(34)18-16-24)37-32(39)25-10-5-4-6-11-25/h4-20,23H,1-3H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+.

What are the key properties of N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 628.59 g/mol, XLogP of 7.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-bromophenyl)-3-[3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).