2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

C28H32ClN5O7S — CID 118350859

About 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one

2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (PubChem CID 118350859) has the molecular formula C28H32ClN5O7S and a molecular weight of 618.11 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• PubChem CID: 118350859
• Molecular Formula: C28H32ClN5O7S
• Molecular Weight: 618.11 g/mol
• Exact Mass: 617.17
• IUPAC Name: 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
• SMILES: COc1cc(CS(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)c([N+](=O)[O-])c(OC)c1
• InChI: InChI=1S/C28H32ClN5O7S/c1-28(7-8-28)18-41-26-23(16-30-33(27(26)35)21-6-4-5-20(29)14-21)31-9-11-32(12-10-31)42(38)17-19-13-22(39-2)15-24(40-3)25(19)34(36)37/h4-6,13-16H,7-12,17-18H2,1-3H3
• InChIKey: CMNUOVYRTCACDY-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 129.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.11
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The IUPAC name of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one (CID 118350859) is 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one.

What is the SMILES notation for 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The canonical SMILES for 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is COc1cc(CS(=O)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3OCC3(C)CC3)CC2)c([N+](=O)[O-])c(OC)c1.

What is the InChIKey of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

The InChIKey is CMNUOVYRTCACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O7S/c1-28(7-8-28)18-41-26-23(16-30-33(27(26)35)21-6-4-5-20(29)14-21)31-9-11-32(12-10-31)42(38)17-19-13-22(39-2)15-24(40-3)25(19)34(36)37/h4-6,13-16H,7-12,17-18H2,1-3H3.

What are the key properties of 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one?

2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one has a molecular weight of 618.11 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-5-[4-[(3,5-dimethoxy-2-nitrophenyl)methylsulfinyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one is sourced from PubChem (CID 118350859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).