3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide

C22H26N4O8S2 — CID 66716355

About 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide

3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide (PubChem CID 66716355) has the molecular formula C22H26N4O8S2 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide.

Molecular Properties

• Compound Name: 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
• PubChem CID: 66716355
• Molecular Formula: C22H26N4O8S2
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.12
• IUPAC Name: 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
• SMILES: COCS(=O)(=O)CCCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C22H26N4O8S2/c1-26-8-7-20(25-26)24-22(27)16-11-18(33-9-4-10-36(30,31)15-32-2)13-19(12-16)34-17-5-6-21(23-14-17)35(3,28)29/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,24,25,27)
• InChIKey: JENKIUMTQYCXMW-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 155.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

The IUPAC name of 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide (CID 66716355) is 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide.

What is the SMILES notation for 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

The canonical SMILES for 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide is COCS(=O)(=O)CCCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

The InChIKey is JENKIUMTQYCXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O8S2/c1-26-8-7-20(25-26)24-22(27)16-11-18(33-9-4-10-36(30,31)15-32-2)13-19(12-16)34-17-5-6-21(23-14-17)35(3,28)29/h5-8,11-14H,4,9-10,15H2,1-3H3,(H,24,25,27).

What are the key properties of 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide?

3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide has a molecular weight of 538.60 g/mol, XLogP of 2.05, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(methoxymethylsulfonyl)propoxy]-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide is sourced from PubChem (CID 66716355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).