3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

C12H14N2O5S — CID 115931695

IUPAC3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCC(CS(C)(=O)=O)n1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O5S/c1-7(6-20(2,18)19)14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUXAAPWIWNFDDFK-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.63
Rot. Bonds4

About 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid

3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931695) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931695
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCC(CS(C)(=O)=O)n1c(=O)[nH]c2cccc(C(=O)O)c21
InChIInChI=1S/C12H14N2O5S/c1-7(6-20(2,18)19)14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUXAAPWIWNFDDFK-UHFFFAOYSA-N
XLogP0.63
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931695) is 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is CC(CS(C)(=O)=O)n1c(=O)[nH]c2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is UXAAPWIWNFDDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-7(6-20(2,18)19)14-10-8(11(15)16)4-3-5-9(10)13-12(14)17/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpropan-2-yl)-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).