4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile

C15H11N3O2S — CID 62069305

IUPAC4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(C#N)cc3)[nH]c2c1
InChIInChI=1S/C15H11N3O2S/c1-21(19,20)12-6-7-13-14(8-12)18-15(17-13)11-4-2-10(9-16)3-5-11/h2-8H,1H3,(H,17,18)
InChIKeyZCRPUORBHBLPKI-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.51
Rot. Bonds2

About 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile

4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile (PubChem CID 62069305) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
PubChem CID62069305
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(C#N)cc3)[nH]c2c1
InChIInChI=1S/C15H11N3O2S/c1-21(19,20)12-6-7-13-14(8-12)18-15(17-13)11-4-2-10(9-16)3-5-11/h2-8H,1H3,(H,17,18)
InChIKeyZCRPUORBHBLPKI-UHFFFAOYSA-N
XLogP2.51
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 75391029
2-(3,4-dichlorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62067790
6-methyl-2-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 60979057
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
2-methyl-5-(6-methylsulfonyl-1H-benzimidazol-2-yl)aniline
CID 62067932
4-(6-hydroxy-1H-benzimidazol-2-yl)benzonitrile
CID 81431797
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
2-(5-bromo-3-pyridinyl)-6-methylsulfonyl-1H-benzimidazole
CID 62069162
2-(3-bromo-5-fluorophenyl)-6-methylsulfonyl-1H-benzimidazole
CID 62068547
4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzonitrile
CID 112730245
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
The IUPAC name of 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile (CID 62069305) is 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
The canonical SMILES for 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile is CS(=O)(=O)c1ccc2nc(-c3ccc(C#N)cc3)[nH]c2c1.
What is the InChIKey of 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
The InChIKey is ZCRPUORBHBLPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c1-21(19,20)12-6-7-13-14(8-12)18-15(17-13)11-4-2-10(9-16)3-5-11/h2-8H,1H3,(H,17,18).
What are the key properties of 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile is sourced from PubChem (CID 62069305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).