N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H28Cl3N3O5S — CID 19306780

About N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306780) has the molecular formula C33H28Cl3N3O5S and a molecular weight of 685.03 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306780
• Molecular Formula: C33H28Cl3N3O5S
• Molecular Weight: 685.03 g/mol
• Exact Mass: 683.08
• IUPAC Name: N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C33H28Cl3N3O5S/c1-19(31(40)38-27-17-26(36)29(43-2)18-30(27)44-3)45-24-11-7-10-23(16-24)37-33(42)28(14-21-12-13-22(34)15-25(21)35)39-32(41)20-8-5-4-6-9-20/h4-19H,1-3H3,(H,37,42)(H,38,40)(H,39,41)/b28-14+
• InChIKey: NMHGDKLHCDUMNO-CCVNUDIWSA-N
• XLogP: 8.19
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.03
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19306780) is N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(Cl)cc3Cl)NC(=O)c3ccccc3)c2)cc1Cl.

What is the InChIKey of N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NMHGDKLHCDUMNO-CCVNUDIWSA-N. The full InChI is InChI=1S/C33H28Cl3N3O5S/c1-19(31(40)38-27-17-26(36)29(43-2)18-30(27)44-3)45-24-11-7-10-23(16-24)37-33(42)28(14-21-12-13-22(34)15-25(21)35)39-32(41)20-8-5-4-6-9-20/h4-19H,1-3H3,(H,37,42)(H,38,40)(H,39,41)/b28-14+.

What are the key properties of N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 685.03 g/mol, XLogP of 8.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).