2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole

C22H20N2O2S — CID 66575661

IUPAC2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cccc(-c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C22H20N2O2S/c1-2-13-27(25,26)19-11-12-20-21(15-19)24-22(23-20)18-10-6-9-17(14-18)16-7-4-3-5-8-16/h3-12,14-15H,2,13H2,1H3,(H,23,24)
InChIKeyTWKAGABGOWTMNM-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.08
Rot. Bonds5

About 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole

2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole (PubChem CID 66575661) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
PubChem CID66575661
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cccc(-c4ccccc4)c3)[nH]c2c1
InChIInChI=1S/C22H20N2O2S/c1-2-13-27(25,26)19-11-12-20-21(15-19)24-22(23-20)18-10-6-9-17(14-18)16-7-4-3-5-8-16/h3-12,14-15H,2,13H2,1H3,(H,23,24)
InChIKeyTWKAGABGOWTMNM-UHFFFAOYSA-N
XLogP5.08
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole (CID 66575661) is 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole is CCCS(=O)(=O)c1ccc2nc(-c3cccc(-c4ccccc4)c3)[nH]c2c1.
What is the InChIKey of 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole?
The InChIKey is TWKAGABGOWTMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-2-13-27(25,26)19-11-12-20-21(15-19)24-22(23-20)18-10-6-9-17(14-18)16-7-4-3-5-8-16/h3-12,14-15H,2,13H2,1H3,(H,23,24).
What are the key properties of 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole?
2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole has a molecular weight of 376.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 66575661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).