2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid

C13H16N2O4S — CID 103499880

IUPAC2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid
SMILESCC(C(=O)O)C(C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C13H16N2O4S/c1-7(8(2)13(16)17)12-14-10-5-4-9(20(3,18)19)6-11(10)15-12/h4-8H,1-3H3,(H,14,15)(H,16,17)
InChIKeyZTOAZSNVNIOEAX-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.79
Rot. Bonds4

About 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid

2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid (PubChem CID 103499880) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid
PubChem CID103499880
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid
SMILESCC(C(=O)O)C(C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C13H16N2O4S/c1-7(8(2)13(16)17)12-14-10-5-4-9(20(3,18)19)6-11(10)15-12/h4-8H,1-3H3,(H,14,15)(H,16,17)
InChIKeyZTOAZSNVNIOEAX-UHFFFAOYSA-N
XLogP1.79
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[chloro(phenyl)methyl]-6-methylsulfonyl-1H-benzimidazole
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ethyl 6-methylsulfonyl-1H-benzimidazole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid (CID 103499880) is 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid is CC(C(=O)O)C(C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1.
What is the InChIKey of 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid?
The InChIKey is ZTOAZSNVNIOEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7(8(2)13(16)17)12-14-10-5-4-9(20(3,18)19)6-11(10)15-12/h4-8H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid?
2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-methylsulfonyl-1H-benzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 103499880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).