3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid

C13H16N2O4S — CID 82337233

IUPAC3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
SMILESCc1ccc2nc(CCS(=O)(=O)CCC(=O)O)[nH]c2c1
InChIInChI=1S/C13H16N2O4S/c1-9-2-3-10-11(8-9)15-12(14-10)4-6-20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXUHLBCUDLHVTAG-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.30
Rot. Bonds6

About 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid

3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid (PubChem CID 82337233) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
PubChem CID82337233
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
SMILESCc1ccc2nc(CCS(=O)(=O)CCC(=O)O)[nH]c2c1
InChIInChI=1S/C13H16N2O4S/c1-9-2-3-10-11(8-9)15-12(14-10)4-6-20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXUHLBCUDLHVTAG-UHFFFAOYSA-N
XLogP1.30
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
2-(6-methyl-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 19195701
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
N,N-dimethyl-2-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 45040735
6-methyl-2-(6-phenylhexyl)-1H-benzimidazole
CID 139625761
4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897
2-[2-(3-methylbutylsulfonyl)ethyl]-3H-benzimidazol-5-amine
CID 107751734
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710
5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
ethane;2,3,5-trimethyl-6-[3-(6-methyl-1H-benzimidazol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione
CID 144710545
N-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]phenyl]-2-phenylacetamide
CID 46290758

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid (CID 82337233) is 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid is Cc1ccc2nc(CCS(=O)(=O)CCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
The InChIKey is XUHLBCUDLHVTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9-2-3-10-11(8-9)15-12(14-10)4-6-20(18,19)7-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid?
3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 82337233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).