2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate

C33H30F3N3O9S3 — CID 20786436

About 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate

2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (PubChem CID 20786436) has the molecular formula C33H30F3N3O9S3 and a molecular weight of 765.81 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
• PubChem CID: 20786436
• Molecular Formula: C33H30F3N3O9S3
• Molecular Weight: 765.81 g/mol
• Exact Mass: 765.11
• IUPAC Name: 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate
• SMILES: COc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)OCCS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C33H30F3N3O9S3/c1-21-8-10-23(11-9-21)50(42,43)17-16-47-31(40)25-18-24(12-13-30(25)46-3)51(44,45)39-28-7-5-4-6-26(28)38-32(39)49(41)19-27-22(2)29(14-15-37-27)48-20-33(34,35)36/h4-15,18H,16-17,19-20H2,1-3H3
• InChIKey: QHKPUMZVXFZGDL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 160.82 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.81
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?

The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate (CID 20786436) is 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate.

What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?

The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is COc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OCC(F)(F)F)c3C)nc3ccccc32)cc1C(=O)OCCS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?

The InChIKey is QHKPUMZVXFZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O9S3/c1-21-8-10-23(11-9-21)50(42,43)17-16-47-31(40)25-18-24(12-13-30(25)46-3)51(44,45)39-28-7-5-4-6-26(28)38-32(39)49(41)19-27-22(2)29(14-15-37-27)48-20-33(34,35)36/h4-15,18H,16-17,19-20H2,1-3H3.

What are the key properties of 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate?

2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate has a molecular weight of 765.81 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfonylethyl 2-methoxy-5-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylbenzoate is sourced from PubChem (CID 20786436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).