3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid

C13H17N3O4S — CID 106339674

IUPAC3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CCS(=O)(=O)N(C)C
InChIInChI=1S/C13H17N3O4S/c1-9-14-11-5-4-10(13(17)18)8-12(11)16(9)6-7-21(19,20)15(2)3/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyHKGUOYBJIXUACD-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.93
Rot. Bonds5

About 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid

3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 106339674) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID106339674
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CCS(=O)(=O)N(C)C
InChIInChI=1S/C13H17N3O4S/c1-9-14-11-5-4-10(13(17)18)8-12(11)16(9)6-7-21(19,20)15(2)3/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyHKGUOYBJIXUACD-UHFFFAOYSA-N
XLogP0.93
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(dimethylamino)propyl]-2-methylbenzimidazole-5-carboxylic acid
CID 82790905
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82774842
3-(3-cyclopentylpropyl)-2-methylbenzimidazole-5-carboxylic acid
CID 106003502
2-methyl-3-[(2-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 113464060
2-methyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82791247
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
2-methyl-3-[(2-methylcyclohexyl)methyl]benzimidazole-5-carboxylic acid
CID 82774358
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 103112857
2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791173
2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791400

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid (CID 106339674) is 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1CCS(=O)(=O)N(C)C.
What is the InChIKey of 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is HKGUOYBJIXUACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9-14-11-5-4-10(13(17)18)8-12(11)16(9)6-7-21(19,20)15(2)3/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid?
3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 106339674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).