2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole

C13H17ClN2O2S — CID 79561713

IUPAC2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole
SMILESCC(C)(Cn1c(CCl)nc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H17ClN2O2S/c1-13(2,19(3,17)18)9-16-11-7-5-4-6-10(11)15-12(16)8-14/h4-7H,8-9H2,1-3H3
InChIKeyQMVDDHDWKIZTQY-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.60
Rot. Bonds4

About 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole

2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole (PubChem CID 79561713) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole
PubChem CID79561713
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole
SMILESCC(C)(Cn1c(CCl)nc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H17ClN2O2S/c1-13(2,19(3,17)18)9-16-11-7-5-4-6-10(11)15-12(16)8-14/h4-7H,8-9H2,1-3H3
InChIKeyQMVDDHDWKIZTQY-UHFFFAOYSA-N
XLogP2.60
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.60
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

2-ethyl-1-(2-methyl-2-methylsulfonylpropyl)benzimidazol-5-amine
CID 79550091
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-2-methylsulfonylpropan-1-amine
CID 79559017
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
2-(chloromethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 29075827
2-(chloromethyl)-1-[(4-methylsulfanylphenyl)methyl]benzimidazole
CID 142101817
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
2-(chloromethyl)-1-[(2-methyloxolan-3-yl)methyl]benzimidazole
CID 114106635
2-(chloromethyl)-1-[(3-ethyl-2-pyridinyl)methyl]benzimidazole
CID 82742020
3-[2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 29075881
2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 55135180

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole (CID 79561713) is 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole is CC(C)(Cn1c(CCl)nc2ccccc21)S(C)(=O)=O.
What is the InChIKey of 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole?
The InChIKey is QMVDDHDWKIZTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-13(2,19(3,17)18)9-16-11-7-5-4-6-10(11)15-12(16)8-14/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole?
2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole has a molecular weight of 300.81 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methyl-2-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 79561713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).