sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate

C23H22N3NaO8S3 — CID 23682524

About sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate

sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate (PubChem CID 23682524) has the molecular formula C23H22N3NaO8S3 and a molecular weight of 587.63 g/mol. Its IUPAC name is sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate.

Molecular Properties

• Compound Name: sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate
• PubChem CID: 23682524
• Molecular Formula: C23H22N3NaO8S3
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.05
• IUPAC Name: sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate
• SMILES: COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccccc1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C23H23N3O8S3.Na/c1-14-12-24-18(15(2)22(14)34-4)13-35(27)23-25-17-11-16(33-3)9-10-19(17)26(23)36(28,29)20-7-5-6-8-21(20)37(30,31)32;/h5-12H,13H2,1-4H3,(H,30,31,32);/q;+1/p-1
• InChIKey: LUXXOQUSFDQMIK-UHFFFAOYSA-M
• XLogP: -0.48
• TPSA: 157.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?

The IUPAC name of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate (CID 23682524) is sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate.

What is the SMILES notation for sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?

The canonical SMILES for sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate is COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccccc1S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?

The InChIKey is LUXXOQUSFDQMIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N3O8S3.Na/c1-14-12-24-18(15(2)22(14)34-4)13-35(27)23-25-17-11-16(33-3)9-10-19(17)26(23)36(28,29)20-7-5-6-8-21(20)37(30,31)32;/h5-12H,13H2,1-4H3,(H,30,31,32);/q;+1/p-1.

What are the key properties of sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate?

sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate has a molecular weight of 587.63 g/mol, XLogP of -0.48, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylbenzenesulfonate is sourced from PubChem (CID 23682524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).