2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid

C13H17N3O4S — CID 43552592

IUPAC2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1CCS(N)(=O)=O
InChIInChI=1S/C13H17N3O4S/c1-8(2)12-15-10-7-9(13(17)18)3-4-11(10)16(12)5-6-21(14,19)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
InChIKeyYBQLYATVHYDTQQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.15
Rot. Bonds5

About 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid

2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid (PubChem CID 43552592) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
PubChem CID43552592
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1CCS(N)(=O)=O
InChIInChI=1S/C13H17N3O4S/c1-8(2)12-15-10-7-9(13(17)18)3-4-11(10)16(12)5-6-21(14,19)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20)
InChIKeyYBQLYATVHYDTQQ-UHFFFAOYSA-N
XLogP1.15
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106176235
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
1-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]ethanone
CID 94743219
2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
CID 46309219
2-butan-2-yl-1-[2-(diethylamino)ethyl]benzimidazole-5-carboxylic acid
CID 46309354
2-(5-propanoyl-2-propan-2-ylbenzimidazol-1-yl)acetic acid
CID 94743145

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid (CID 43552592) is 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid is CC(C)c1nc2cc(C(=O)O)ccc2n1CCS(N)(=O)=O.
What is the InChIKey of 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid?
The InChIKey is YBQLYATVHYDTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(2)12-15-10-7-9(13(17)18)3-4-11(10)16(12)5-6-21(14,19)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,14,19,20).
What are the key properties of 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid?
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 43552592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).