2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole

C13H17ClN2O3S — CID 102699464

IUPAC2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
SMILESCOC(C)Cn1c(CCl)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C13H17ClN2O3S/c1-9(19-2)8-16-10-5-4-6-11(20(3,17)18)13(10)15-12(16)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyVYXCCDOVLDCISJ-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.21
Rot. Bonds5

About 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole

2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole (PubChem CID 102699464) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
PubChem CID102699464
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
SMILESCOC(C)Cn1c(CCl)nc2c(S(C)(=O)=O)cccc21
InChIInChI=1S/C13H17ClN2O3S/c1-9(19-2)8-16-10-5-4-6-11(20(3,17)18)13(10)15-12(16)7-14/h4-6,9H,7-8H2,1-3H3
InChIKeyVYXCCDOVLDCISJ-UHFFFAOYSA-N
XLogP2.21
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
CID 102699463
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
2-(chloromethyl)-1-(3-methylpentan-3-yl)-4-methylsulfonylbenzimidazole
CID 106330376
4-chloro-2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 113459144
2-(chloromethyl)-4-methoxy-1-(2-methylsulfinylpropyl)benzimidazole
CID 113484384
N-[(1-methyl-4-methylsulfonylbenzimidazol-2-yl)methyl]butan-2-amine
CID 82008625
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
5-(chloromethyl)-6-(2-methoxypropyl)-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 102699498
1-cyclopropyl-2-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)ethanamine
CID 82007699
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
1-amino-2-methyl-3-(1-methyl-4-methylsulfonylbenzimidazol-2-yl)propan-2-ol
CID 82007947
2-(chloromethyl)-1-(3-methoxy-2-methylpropyl)benzimidazole
CID 55135180

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole (CID 102699464) is 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole is COC(C)Cn1c(CCl)nc2c(S(C)(=O)=O)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
The InChIKey is VYXCCDOVLDCISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9(19-2)8-16-10-5-4-6-11(20(3,17)18)13(10)15-12(16)7-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole?
2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole has a molecular weight of 316.81 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole is sourced from PubChem (CID 102699464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).