(E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide

C23H23Cl2F3N4O3S — CID 69315369

About (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide

(E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide (PubChem CID 69315369) has the molecular formula C23H23Cl2F3N4O3S and a molecular weight of 563.43 g/mol. Its IUPAC name is (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide
• PubChem CID: 69315369
• Molecular Formula: C23H23Cl2F3N4O3S
• Molecular Weight: 563.43 g/mol
• Exact Mass: 562.08
• IUPAC Name: (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide
• SMILES: CN(Cc1ccc(C2=NCCN2)cc1)C(=O)/C=C/CN(C)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H23Cl2F3N4O3S/c1-31(14-15-5-7-16(8-6-15)22-29-9-10-30-22)20(33)4-3-11-32(2)36(34,35)21-18(24)12-17(13-19(21)25)23(26,27)28/h3-8,12-13H,9-11,14H2,1-2H3,(H,29,30)/b4-3+
• InChIKey: UGPKLLVJNGSGRE-ONEGZZNKSA-N
• XLogP: 4.20
• TPSA: 82.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
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 (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide (CID 69315369) is (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide is CN(Cc1ccc(C2=NCCN2)cc1)C(=O)/C=C/CN(C)S(=O)(=O)c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide?

The InChIKey is UGPKLLVJNGSGRE-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H23Cl2F3N4O3S/c1-31(14-15-5-7-16(8-6-15)22-29-9-10-30-22)20(33)4-3-11-32(2)36(34,35)21-18(24)12-17(13-19(21)25)23(26,27)28/h3-8,12-13H,9-11,14H2,1-2H3,(H,29,30)/b4-3+.

What are the key properties of (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide?

(E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide has a molecular weight of 563.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylbut-2-enamide is sourced from PubChem (CID 69315369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).