1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

C23H20F3N3O4S2 — CID 58409136

IUPAC1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C23H20F3N3O4S2/c1-15-7-3-6-10-21(15)35(31,32)29-19-9-5-4-8-17(19)28-22(29)34(30)13-18-16(2)20(11-12-27-18)33-14-23(24,25)26/h3-12H,13-14H2,1-2H3
InChIKeyWJADDFCKFDFVQE-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.53
Rot. Bonds7

About 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole

1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (PubChem CID 58409136) has the molecular formula C23H20F3N3O4S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.

Molecular Properties

Compound Name1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
PubChem CID58409136
Molecular FormulaC23H20F3N3O4S2
Molecular Weight523.56 g/mol
Exact Mass523.08
IUPAC Name1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
SMILESCc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
InChIInChI=1S/C23H20F3N3O4S2/c1-15-7-3-6-10-21(15)35(31,32)29-19-9-5-4-8-17(19)28-22(29)34(30)13-18-16(2)20(11-12-27-18)33-14-23(24,25)26/h3-12H,13-14H2,1-2H3
InChIKeyWJADDFCKFDFVQE-UHFFFAOYSA-N
XLogP4.53
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The IUPAC name of 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole (CID 58409136) is 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole.
What is the SMILES notation for 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The canonical SMILES for 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is Cc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.
What is the InChIKey of 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
The InChIKey is WJADDFCKFDFVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S2/c1-15-7-3-6-10-21(15)35(31,32)29-19-9-5-4-8-17(19)28-22(29)34(30)13-18-16(2)20(11-12-27-18)33-14-23(24,25)26/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole?
1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole has a molecular weight of 523.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)sulfonyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole is sourced from PubChem (CID 58409136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).