2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate

C35H34F3N3O9S3 — CID 20786417

IUPAC2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)COc2cc(C)c(S(=O)(=O)n3c(S(=O)Cc4nccc(OCC(F)(F)F)c4C)nc4ccccc43)c(C)c2)cc1
InChIInChI=1S/C35H34F3N3O9S3/c1-22-9-11-27(12-10-22)52(44,45)16-15-48-32(42)19-49-26-17-23(2)33(24(3)18-26)53(46,47)41-30-8-6-5-7-28(30)40-34(41)51(43)20-29-25(4)31(13-14-39-29)50-21-35(36,37)38/h5-14,17-18H,15-16,19-21H2,1-4H3
InChIKeyXVJSUJOUZDKOKE-UHFFFAOYSA-N
MW793.86 g/mol
LogP5.55
Rot. Bonds14

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

2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate (PubChem CID 20786417) has the molecular formula C35H34F3N3O9S3 and a molecular weight of 793.86 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
PubChem CID20786417
Molecular FormulaC35H34F3N3O9S3
Molecular Weight793.86 g/mol
Exact Mass793.14
IUPAC Name2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)COc2cc(C)c(S(=O)(=O)n3c(S(=O)Cc4nccc(OCC(F)(F)F)c4C)nc4ccccc43)c(C)c2)cc1
InChIInChI=1S/C35H34F3N3O9S3/c1-22-9-11-27(12-10-22)52(44,45)16-15-48-32(42)19-49-26-17-23(2)33(24(3)18-26)53(46,47)41-30-8-6-5-7-28(30)40-34(41)51(43)20-29-25(4)31(13-14-39-29)50-21-35(36,37)38/h5-14,17-18H,15-16,19-21H2,1-4H3
InChIKeyXVJSUJOUZDKOKE-UHFFFAOYSA-N
XLogP5.55
TPSA160.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.86
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate (CID 20786417) is 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate is Cc1ccc(S(=O)(=O)CCOC(=O)COc2cc(C)c(S(=O)(=O)n3c(S(=O)Cc4nccc(OCC(F)(F)F)c4C)nc4ccccc43)c(C)c2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?
The InChIKey is XVJSUJOUZDKOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N3O9S3/c1-22-9-11-27(12-10-22)52(44,45)16-15-48-32(42)19-49-26-17-23(2)33(24(3)18-26)53(46,47)41-30-8-6-5-7-28(30)40-34(41)51(43)20-29-25(4)31(13-14-39-29)50-21-35(36,37)38/h5-14,17-18H,15-16,19-21H2,1-4H3.
What are the key properties of 2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate?
2-(4-methylphenyl)sulfonylethyl 2-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate has a molecular weight of 793.86 g/mol, XLogP of 5.55, 14 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-[3,5-dimethyl-4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetate is sourced from PubChem (CID 20786417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).