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

C15H10FN3O2S — CID 75391029

IUPAC3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(C#N)cc3F)[nH]c2c1
InChIInChI=1S/C15H10FN3O2S/c1-22(20,21)10-3-5-13-14(7-10)19-15(18-13)11-4-2-9(8-17)6-12(11)16/h2-7H,1H3,(H,18,19)
InChIKeyWUBQKSIWKKQNCH-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.64
Rot. Bonds2

About 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile

3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile (PubChem CID 75391029) has the molecular formula C15H10FN3O2S and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
PubChem CID75391029
Molecular FormulaC15H10FN3O2S
Molecular Weight315.33 g/mol
Exact Mass315.05
IUPAC Name3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc2nc(-c3ccc(C#N)cc3F)[nH]c2c1
InChIInChI=1S/C15H10FN3O2S/c1-22(20,21)10-3-5-13-14(7-10)19-15(18-13)11-4-2-9(8-17)6-12(11)16/h2-7H,1H3,(H,18,19)
InChIKeyWUBQKSIWKKQNCH-UHFFFAOYSA-N
XLogP2.64
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile (CID 75391029) is 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile is CS(=O)(=O)c1ccc2nc(-c3ccc(C#N)cc3F)[nH]c2c1.
What is the InChIKey of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
The InChIKey is WUBQKSIWKKQNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O2S/c1-22(20,21)10-3-5-13-14(7-10)19-15(18-13)11-4-2-9(8-17)6-12(11)16/h2-7H,1H3,(H,18,19).
What are the key properties of 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile?
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile has a molecular weight of 315.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile is sourced from PubChem (CID 75391029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).