methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate

C16H22N2O6S — CID 171108079

IUPACmethyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(C)n2CCOCCCOS(C)(=O)=O
InChIInChI=1S/C16H22N2O6S/c1-12-17-15-13(16(19)22-2)6-4-7-14(15)18(12)8-11-23-9-5-10-24-25(3,20)21/h4,6-7H,5,8-11H2,1-3H3
InChIKeyUSYXKOWLDLJTIF-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.51
Rot. Bonds9

About methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate

methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate (PubChem CID 171108079) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate
PubChem CID171108079
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Namemethyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nc(C)n2CCOCCCOS(C)(=O)=O
InChIInChI=1S/C16H22N2O6S/c1-12-17-15-13(16(19)22-2)6-4-7-14(15)18(12)8-11-23-9-5-10-24-25(3,20)21/h4,6-7H,5,8-11H2,1-3H3
InChIKeyUSYXKOWLDLJTIF-UHFFFAOYSA-N
XLogP1.51
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[2-(3-hydroxypropoxy)ethyl]-2-methylbenzimidazole-4-carboxylate
CID 166152410
2-(4-methoxycarbonyl-2-methylbenzimidazol-1-yl)acetic acid
CID 166152409
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
methyl 2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazole-4-carboxylate
CID 164884368
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543564
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate (CID 171108079) is methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate is COC(=O)c1cccc2c1nc(C)n2CCOCCCOS(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate?
The InChIKey is USYXKOWLDLJTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-12-17-15-13(16(19)22-2)6-4-7-14(15)18(12)8-11-23-9-5-10-24-25(3,20)21/h4,6-7H,5,8-11H2,1-3H3.
What are the key properties of methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate?
methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 1.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-[2-(3-methylsulfonyloxypropoxy)ethyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 171108079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).