1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C22H27BN2O4S — CID 162735970

IUPAC1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C22H27BN2O4S/c1-14-12-16(23-28-21(2,3)22(4,5)29-23)13-18-19(14)24-20(25(18)6)15-8-10-17(11-9-15)30(7,26)27/h8-13H,1-7H3
InChIKeyQUFYFQYGOQWXRA-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.25
Rot. Bonds3

About 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 162735970) has the molecular formula C22H27BN2O4S and a molecular weight of 426.35 g/mol. Its IUPAC name is 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound Name1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID162735970
Molecular FormulaC22H27BN2O4S
Molecular Weight426.35 g/mol
Exact Mass426.18
IUPAC Name1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C
InChIInChI=1S/C22H27BN2O4S/c1-14-12-16(23-28-21(2,3)22(4,5)29-23)13-18-19(14)24-20(25(18)6)15-8-10-17(11-9-15)30(7,26)27/h8-13H,1-7H3
InChIKeyQUFYFQYGOQWXRA-UHFFFAOYSA-N
XLogP3.25
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 123164452
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-[1-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]benzimidazole
CID 162736115
6-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,4-dimethyl-2-(4-methylsulfonylphenyl)benzimidazole
CID 162735933
1-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]phenyl]-N-ethyl-N-methylpiperidin-4-amine
CID 162736183
3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 172630057
3-[4-[4-[3,7-dimethyl-2-(4-methylsulfonylphenyl)benzimidazol-5-yl]piperidin-1-yl]azepan-1-yl]propan-1-ol
CID 169061313
1-[4-[1,4-dimethyl-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridin-6-yl]phenyl]-N,N-dimethylpiperidin-4-amine
CID 169154288
4-fluoro-1-methyl-2-(4-methylsulfonylphenyl)-6-[1-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-4-yl]benzimidazole
CID 162736187
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
1,4-dimethyl-6-[4-[7-(2-methylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-2-(4-methylsulfonylphenyl)imidazo[4,5-c]pyridine
CID 169154282
imino-methyl-oxo-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 125479412

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 162735970) is 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1nc(-c1ccc(S(C)(=O)=O)cc1)n2C.
What is the InChIKey of 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is QUFYFQYGOQWXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BN2O4S/c1-14-12-16(23-28-21(2,3)22(4,5)29-23)13-18-19(14)24-20(25(18)6)15-8-10-17(11-9-15)30(7,26)27/h8-13H,1-7H3.
What are the key properties of 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 426.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(4-methylsulfonylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 162735970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).