N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide

C26H18F6N4O3S — CID 142645791

About N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide

N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 142645791) has the molecular formula C26H18F6N4O3S and a molecular weight of 580.51 g/mol. Its IUPAC name is N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
• PubChem CID: 142645791
• Molecular Formula: C26H18F6N4O3S
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.10
• IUPAC Name: N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/S(=O)(=O)c1ccc(-c2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c(=O)c2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H18F6N4O3S/c1-35(2)13-34-40(38,39)17-9-5-14(6-10-17)18-11-33-36(26(37)20(18)15-3-7-16(27)8-4-15)12-19-21(28)23(30)25(32)24(31)22(19)29/h3-11,13H,12H2,1-2H3/b34-13+
• InChIKey: SSJHMIJPQADISB-RPUDKEGQSA-N
• XLogP: 4.74
• TPSA: 84.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide (CID 142645791) is N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide is CN(C)/C=N/S(=O)(=O)c1ccc(-c2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c(=O)c2-c2ccc(F)cc2)cc1.

What is the InChIKey of N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?

The InChIKey is SSJHMIJPQADISB-RPUDKEGQSA-N. The full InChI is InChI=1S/C26H18F6N4O3S/c1-35(2)13-34-40(38,39)17-9-5-14(6-10-17)18-11-33-36(26(37)20(18)15-3-7-16(27)8-4-15)12-19-21(28)23(30)25(32)24(31)22(19)29/h3-11,13H,12H2,1-2H3/b34-13+.

What are the key properties of N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide?

N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 580.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[5-(4-fluorophenyl)-6-oxo-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyridazin-4-yl]phenyl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 142645791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).