N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C33H30BrN3O3S — CID 19314850

About N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19314850) has the molecular formula C33H30BrN3O3S and a molecular weight of 628.59 g/mol. Its IUPAC name is N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19314850
• Molecular Formula: C33H30BrN3O3S
• Molecular Weight: 628.59 g/mol
• Exact Mass: 627.12
• IUPAC Name: N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C33H30BrN3O3S/c1-21-10-7-11-22(2)30(21)37-31(38)23(3)41-28-17-9-16-27(20-28)35-33(40)29(19-24-12-8-15-26(34)18-24)36-32(39)25-13-5-4-6-14-25/h4-20,23H,1-3H3,(H,35,40)(H,36,39)(H,37,38)/b29-19+
• InChIKey: ZCPMLEBZSSCHNC-VUTHCHCSSA-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-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19314850) is N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(C)c1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZCPMLEBZSSCHNC-VUTHCHCSSA-N. The full InChI is InChI=1S/C33H30BrN3O3S/c1-21-10-7-11-22(2)30(21)37-31(38)23(3)41-28-17-9-16-27(20-28)35-33(40)29(19-24-12-8-15-26(34)18-24)36-32(39)25-13-5-4-6-14-25/h4-20,23H,1-3H3,(H,35,40)(H,36,39)(H,37,38)/b29-19+.

What are the key properties of N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(3-bromophenyl)-3-[3-[1-(2,6-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-(3-bromophenyl)-3-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).