methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate

C12H14N2O4S — CID 113422213

IUPACmethyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)S(C)(=O)=O)nc12
InChIInChI=1S/C12H14N2O4S/c1-7(19(3,16)17)11-13-9-6-4-5-8(10(9)14-11)12(15)18-2/h4-7H,1-3H3,(H,13,14)
InChIKeyJJFMIMVEOFQGBS-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate

methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate (PubChem CID 113422213) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
PubChem CID113422213
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Namemethyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)S(C)(=O)=O)nc12
InChIInChI=1S/C12H14N2O4S/c1-7(19(3,16)17)11-13-9-6-4-5-8(10(9)14-11)12(15)18-2/h4-7H,1-3H3,(H,13,14)
InChIKeyJJFMIMVEOFQGBS-UHFFFAOYSA-N
XLogP1.46
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate
CID 58101731
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357577
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389
methyl 2-(2,4,6-trimethylanilino)-1H-benzimidazole-4-carboxylate
CID 143959536

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate (CID 113422213) is methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(C)S(C)(=O)=O)nc12.
What is the InChIKey of methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is JJFMIMVEOFQGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-7(19(3,16)17)11-13-9-6-4-5-8(10(9)14-11)12(15)18-2/h4-7H,1-3H3,(H,13,14).
What are the key properties of methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate?
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 282.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 113422213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).