N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H25Cl3FN3O3S — CID 19305178

About N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305178) has the molecular formula C32H25Cl3FN3O3S and a molecular weight of 656.99 g/mol. Its IUPAC name is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19305178
• Molecular Formula: C32H25Cl3FN3O3S
• Molecular Weight: 656.99 g/mol
• Exact Mass: 655.07
• IUPAC Name: N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C32H25Cl3FN3O3S/c1-2-29(32(42)38-27-16-20(33)14-15-25(27)35)43-22-11-6-10-21(17-22)37-31(41)28(18-23-24(34)12-7-13-26(23)36)39-30(40)19-8-4-3-5-9-19/h3-18,29H,2H2,1H3,(H,37,41)(H,38,42)(H,39,40)/b28-18+
• InChIKey: AUUJQMUSKHZZIG-MTDXEUNCSA-N
• XLogP: 8.70
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.99
LogP ≤ 5	8.70
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-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19305178) is N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1Cl.

What is the InChIKey of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AUUJQMUSKHZZIG-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H25Cl3FN3O3S/c1-2-29(32(42)38-27-16-20(33)14-15-25(27)35)43-22-11-6-10-21(17-22)37-31(41)28(18-23-24(34)12-7-13-26(23)36)39-30(40)19-8-4-3-5-9-19/h3-18,29H,2H2,1H3,(H,37,41)(H,38,42)(H,39,40)/b28-18+.

What are the key properties of N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 656.99 g/mol, XLogP of 8.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).