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

C11H12Cl2N2O2S — CID 54935133

IUPAC5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C11H12Cl2N2O2S/c1-18(16,17)5-4-15-10-3-2-8(13)6-9(10)14-11(15)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyJIJIWTOLKJDIGT-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.47
Rot. Bonds4

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

5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole (PubChem CID 54935133) has the molecular formula C11H12Cl2N2O2S and a molecular weight of 307.20 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
PubChem CID54935133
Molecular FormulaC11H12Cl2N2O2S
Molecular Weight307.20 g/mol
Exact Mass306.00
IUPAC Name5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
SMILESCS(=O)(=O)CCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C11H12Cl2N2O2S/c1-18(16,17)5-4-15-10-3-2-8(13)6-9(10)14-11(15)7-12/h2-3,6H,4-5,7H2,1H3
InChIKeyJIJIWTOLKJDIGT-UHFFFAOYSA-N
XLogP2.47
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.47
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

6-chloro-2-(chloromethyl)-5-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 114089618
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62377036
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
CID 43659664
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole
CID 155400250
5-chloro-2-(chloromethyl)-1-[2-(3-fluorophenyl)ethyl]benzimidazole
CID 43659788

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole (CID 54935133) is 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole is CS(=O)(=O)CCn1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole?
The InChIKey is JIJIWTOLKJDIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O2S/c1-18(16,17)5-4-15-10-3-2-8(13)6-9(10)14-11(15)7-12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole?
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole has a molecular weight of 307.20 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole is sourced from PubChem (CID 54935133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).