N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H30ClFN4O4S — CID 19305223

About N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305223) has the molecular formula C34H30ClFN4O4S and a molecular weight of 645.16 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305223
• Molecular Formula: C34H30ClFN4O4S
• Molecular Weight: 645.16 g/mol
• Exact Mass: 644.17
• IUPAC Name: N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C34H30ClFN4O4S/c1-3-31(34(44)38-24-17-15-23(16-18-24)37-21(2)41)45-26-12-7-11-25(19-26)39-33(43)30(20-27-28(35)13-8-14-29(27)36)40-32(42)22-9-5-4-6-10-22/h4-20,31H,3H2,1-2H3,(H,37,41)(H,38,44)(H,39,43)(H,40,42)/b30-20+
• InChIKey: LSHBNCDQSJGAJL-TWKHWXDSSA-N
• XLogP: 7.36
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.16
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19305223) is N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(NC(C)=O)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LSHBNCDQSJGAJL-TWKHWXDSSA-N. The full InChI is InChI=1S/C34H30ClFN4O4S/c1-3-31(34(44)38-24-17-15-23(16-18-24)37-21(2)41)45-26-12-7-11-25(19-26)39-33(43)30(20-27-28(35)13-8-14-29(27)36)40-32(42)22-9-5-4-6-10-22/h4-20,31H,3H2,1-2H3,(H,37,41)(H,38,44)(H,39,43)(H,40,42)/b30-20+.

What are the key properties of N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 645.16 g/mol, XLogP of 7.36, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).