[5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate

C28H28N2O9S2 — CID 20585522

About [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate

[5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (PubChem CID 20585522) has the molecular formula C28H28N2O9S2 and a molecular weight of 600.67 g/mol. Its IUPAC name is [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.

Molecular Properties

• Compound Name: [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
• PubChem CID: 20585522
• Molecular Formula: C28H28N2O9S2
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.12
• IUPAC Name: [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
• SMILES: COc1cc(-c2ccc(N)cn2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1
• InChI: InChI=1S/C28H28N2O9S2/c1-35-25-15-21(22-12-11-20(29)16-30-22)27(36-2)28(39-41(4,33)34)26(25)19-10-13-23(24(14-19)38-40(3,31)32)37-17-18-8-6-5-7-9-18/h5-16H,17,29H2,1-4H3
• InChIKey: FZGLOMUJSPEODJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 153.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

The IUPAC name of [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate (CID 20585522) is [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate.

What is the SMILES notation for [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

The canonical SMILES for [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is COc1cc(-c2ccc(N)cn2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.

What is the InChIKey of [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

The InChIKey is FZGLOMUJSPEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O9S2/c1-35-25-15-21(22-12-11-20(29)16-30-22)27(36-2)28(39-41(4,33)34)26(25)19-10-13-23(24(14-19)38-40(3,31)32)37-17-18-8-6-5-7-9-18/h5-16H,17,29H2,1-4H3.

What are the key properties of [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate?

[5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate has a molecular weight of 600.67 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(5-amino-2-pyridinyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate is sourced from PubChem (CID 20585522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).