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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Related Compounds

2-[(3-methyl-4-nitroso-2-pyridinyl)methylsulfonyl]-1H-benzimidazole
CID 88979518
sodium;6-(difluoromethoxy)-2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-1H-benzimidazole;hydride
CID 173153274
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfonyl]-6-pyrrol-1-yl-1H-benzimidazole
CID 162474142
ethane;6-fluoro-2-methyl-1H-benzimidazole
CID 142961640
6-fluoro-2-(2-methyl-4-pyridinyl)-1H-benzimidazole
CID 106753306
2-(3,4-dimethyl-2-pyridinyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethanol
CID 163448451
5-fluoro-6-methyl-2-methylsulfonyl-1H-benzimidazole
CID 90821607
methanol;6-(trifluoromethyl)-1H-benzimidazole-2-sulfonic acid
CID 144728382
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754
2-[(4-iodophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 65477729
1-(6-fluoro-1H-benzimidazol-2-yl)ethanol
CID 17010542
2-methylsulfonyl-6-(trifluoromethoxy)-1H-benzimidazole
CID 11507419

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).