2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole

C21H25FN2O2S — CID 57003096

IUPAC2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole
SMILESCCC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25FN2O2S/c1-5-21(2,3)13-20-23-18-12-16(22)8-11-19(18)24(20)14-15-6-9-17(10-7-15)27(4,25)26/h6-12H,5,13-14H2,1-4H3
InChIKeyLNSFBTOYTTYEEJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.61
Rot. Bonds6

About 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole

2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole (PubChem CID 57003096) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole
PubChem CID57003096
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole
SMILESCCC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25FN2O2S/c1-5-21(2,3)13-20-23-18-12-16(22)8-11-19(18)24(20)14-15-6-9-17(10-7-15)27(4,25)26/h6-12H,5,13-14H2,1-4H3
InChIKeyLNSFBTOYTTYEEJ-UHFFFAOYSA-N
XLogP4.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-2-(2,2-dimethylbutyl)-5-fluorobenzimidazole
CID 57142587
ethyl 4-[5-fluoro-1-[(4-methylsulfanylphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoate
CID 14953025
5,6-difluoro-1-[[5-fluoro-1-(3-isocyanopropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
CID 23551493
[5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanamine
CID 82332052
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
[5-fluoro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methanamine
CID 82332049
2-[5-fluoro-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82332299
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 43661623
(1-ethyl-5-fluorobenzimidazol-2-yl)methanol
CID 63756217
1-[(4-bromophenyl)methyl]-6-methylsulfonyl-2-pentylbenzimidazole
CID 101126088
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339159

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole?
The IUPAC name of 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole (CID 57003096) is 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole is CCC(C)(C)Cc1nc2cc(F)ccc2n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole?
The InChIKey is LNSFBTOYTTYEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-5-21(2,3)13-20-23-18-12-16(22)8-11-19(18)24(20)14-15-6-9-17(10-7-15)27(4,25)26/h6-12H,5,13-14H2,1-4H3.
What are the key properties of 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole?
2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole has a molecular weight of 388.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutyl)-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazole is sourced from PubChem (CID 57003096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).