2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole

C15H14FN3O2S — CID 170378301

IUPAC2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole
SMILESCc1ccnc(CS(=O)(=O)c2nc3ccc(F)cc3[nH]2)c1C
InChIInChI=1S/C15H14FN3O2S/c1-9-5-6-17-14(10(9)2)8-22(20,21)15-18-12-4-3-11(16)7-13(12)19-15/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyBJRIIHDCTOJUQL-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.69
Rot. Bonds3

About 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole

2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole (PubChem CID 170378301) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole
PubChem CID170378301
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole
SMILESCc1ccnc(CS(=O)(=O)c2nc3ccc(F)cc3[nH]2)c1C
InChIInChI=1S/C15H14FN3O2S/c1-9-5-6-17-14(10(9)2)8-22(20,21)15-18-12-4-3-11(16)7-13(12)19-15/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyBJRIIHDCTOJUQL-UHFFFAOYSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole (CID 170378301) is 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole is Cc1ccnc(CS(=O)(=O)c2nc3ccc(F)cc3[nH]2)c1C.
What is the InChIKey of 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole?
The InChIKey is BJRIIHDCTOJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c1-9-5-6-17-14(10(9)2)8-22(20,21)15-18-12-4-3-11(16)7-13(12)19-15/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole?
2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole has a molecular weight of 319.36 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-2-pyridinyl)methylsulfonyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 170378301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).