N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide

C24H24Cl2N4O4S — CID 146520295

About N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide

N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide (PubChem CID 146520295) has the molecular formula C24H24Cl2N4O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide
• PubChem CID: 146520295
• Molecular Formula: C24H24Cl2N4O4S
• Molecular Weight: 535.45 g/mol
• Exact Mass: 534.09
• IUPAC Name: N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2nnccc2NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C24H24Cl2N4O4S/c1-24(2,18-12-16(14-27)23(20(26)13-18)33-11-9-25)17-4-6-19(7-5-17)34-15-22-21(8-10-28-29-22)30-35(3,31)32/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,30)
• InChIKey: ZUCICFQESPCAHD-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide?

The IUPAC name of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide (CID 146520295) is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide?

The canonical SMILES for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide is CC(C)(c1ccc(OCc2nnccc2NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide?

The InChIKey is ZUCICFQESPCAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4S/c1-24(2,18-12-16(14-27)23(20(26)13-18)33-11-9-25)17-4-6-19(7-5-17)34-15-22-21(8-10-28-29-22)30-35(3,31)32/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,30).

What are the key properties of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide?

N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide has a molecular weight of 535.45 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide is sourced from PubChem (CID 146520295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).