6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole

C11H11Cl2FN2O2S — CID 114089618

IUPAC6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCl)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C11H11Cl2FN2O2S/c1-19(17,18)3-2-16-10-4-7(13)8(14)5-9(10)15-11(16)6-12/h4-5H,2-3,6H2,1H3
InChIKeyNSAVOFXZCDVOHL-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.61
Rot. Bonds4

About 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole

6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole (PubChem CID 114089618) has the molecular formula C11H11Cl2FN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
PubChem CID114089618
Molecular FormulaC11H11Cl2FN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.99
IUPAC Name6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCl)nc2cc(F)c(Cl)cc21
InChIInChI=1S/C11H11Cl2FN2O2S/c1-19(17,18)3-2-16-10-4-7(13)8(14)5-9(10)15-11(16)6-12/h4-5H,2-3,6H2,1H3
InChIKeyNSAVOFXZCDVOHL-UHFFFAOYSA-N
XLogP2.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62377036
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
6-chloro-2-(chloromethyl)-5-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005099
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylethanamine
CID 66112168
3-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-methylpropanamide
CID 66110041
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
N-[2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]-N-ethylpropan-1-amine
CID 106003080
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
5,6-dichloro-2-(chloromethyl)-1-(4,4,4-trifluorobutyl)benzimidazole
CID 115521028
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904
6-chloro-2-(chloromethyl)-5-fluoro-1-(3-methylpentan-3-yl)benzimidazole
CID 106330381

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
The IUPAC name of 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole (CID 114089618) is 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
The canonical SMILES for 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole is CS(=O)(=O)CCn1c(CCl)nc2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
The InChIKey is NSAVOFXZCDVOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FN2O2S/c1-19(17,18)3-2-16-10-4-7(13)8(14)5-9(10)15-11(16)6-12/h4-5H,2-3,6H2,1H3.
What are the key properties of 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole?
6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole has a molecular weight of 325.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole is sourced from PubChem (CID 114089618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).