5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole

C16H13BrF2N2O2S — CID 153360284

IUPAC5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Cc2nc3c(F)c(Br)c(F)cc3[nH]2)cc1
InChIInChI=1S/C16H13BrF2N2O2S/c1-2-24(22,23)10-5-3-9(4-6-10)7-13-20-12-8-11(18)14(17)15(19)16(12)21-13/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyJMGCEIYKINGCRX-UHFFFAOYSA-N
MW415.26 g/mol
LogP3.99
Rot. Bonds4

About 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole

5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole (PubChem CID 153360284) has the molecular formula C16H13BrF2N2O2S and a molecular weight of 415.26 g/mol. Its IUPAC name is 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole
PubChem CID153360284
Molecular FormulaC16H13BrF2N2O2S
Molecular Weight415.26 g/mol
Exact Mass413.98
IUPAC Name5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Cc2nc3c(F)c(Br)c(F)cc3[nH]2)cc1
InChIInChI=1S/C16H13BrF2N2O2S/c1-2-24(22,23)10-5-3-9(4-6-10)7-13-20-12-8-11(18)14(17)15(19)16(12)21-13/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyJMGCEIYKINGCRX-UHFFFAOYSA-N
XLogP3.99
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]phenol
CID 112556656
4-bromo-2-[(4-bromophenyl)methyl]-6-chloro-1H-benzimidazole
CID 91686358
6-fluoro-2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 103435877
2-[(2,5-dimethylphenyl)methyl]-4,5-difluoro-1H-benzimidazole
CID 115911936
4,6-difluoro-2-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbaldehyde
CID 170588292
6-bromo-2-[(3-fluorophenyl)methyl]-4-methyl-1H-benzimidazole
CID 104574451
2-[(3,4-dimethylphenyl)methyl]-4-fluoro-1H-benzimidazole
CID 64722128
N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 79671646
2-benzyl-6-methylsulfonyl-1H-benzimidazole
CID 62067786
2-[(4-fluorophenyl)methyl]-1H-benzimidazole-4-carboxylic acid
CID 63032815
2-benzyl-4-chloro-6-fluoro-1H-benzimidazole
CID 134115858
2-benzyl-6-(chloromethylsulfonyl)-1H-benzimidazole
CID 13403147

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole?
The IUPAC name of 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole (CID 153360284) is 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole?
The canonical SMILES for 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole is CCS(=O)(=O)c1ccc(Cc2nc3c(F)c(Br)c(F)cc3[nH]2)cc1.
What is the InChIKey of 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole?
The InChIKey is JMGCEIYKINGCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2O2S/c1-2-24(22,23)10-5-3-9(4-6-10)7-13-20-12-8-11(18)14(17)15(19)16(12)21-13/h3-6,8H,2,7H2,1H3,(H,20,21).
What are the key properties of 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole?
5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole has a molecular weight of 415.26 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-ethylsulfonylphenyl)methyl]-4,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 153360284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).