3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid

C13H16N2O4S — CID 82791415

IUPAC3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
SMILESCC(C)(Cn1cnc2ccc(C(=O)O)cc21)S(C)(=O)=O
InChIInChI=1S/C13H16N2O4S/c1-13(2,20(3,18)19)7-15-8-14-10-5-4-9(12(16)17)6-11(10)15/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyZRZCWEUKFQPURZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.56
Rot. Bonds4

About 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid

3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid (PubChem CID 82791415) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
PubChem CID82791415
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
SMILESCC(C)(Cn1cnc2ccc(C(=O)O)cc21)S(C)(=O)=O
InChIInChI=1S/C13H16N2O4S/c1-13(2,20(3,18)19)7-15-8-14-10-5-4-9(12(16)17)6-11(10)15/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyZRZCWEUKFQPURZ-UHFFFAOYSA-N
XLogP1.56
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 82770270
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid (CID 82791415) is 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid is CC(C)(Cn1cnc2ccc(C(=O)O)cc21)S(C)(=O)=O.
What is the InChIKey of 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid?
The InChIKey is ZRZCWEUKFQPURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-13(2,20(3,18)19)7-15-8-14-10-5-4-9(12(16)17)6-11(10)15/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid?
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).