4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid

C12H17NO6S — CID 107215661

IUPAC4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCCC1(O)CN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)C1
InChIInChI=1S/C12H17NO6S/c1-4-12(16)5-13(6-12)20(17,18)10-8(3)19-7(2)9(10)11(14)15/h16H,4-6H2,1-3H3,(H,14,15)
InChIKeyHQJFDGBVDFPGHS-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.74
Rot. Bonds4

About 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid

4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 107215661) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
PubChem CID107215661
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCCC1(O)CN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)C1
InChIInChI=1S/C12H17NO6S/c1-4-12(16)5-13(6-12)20(17,18)10-8(3)19-7(2)9(10)11(14)15/h16H,4-6H2,1-3H3,(H,14,15)
InChIKeyHQJFDGBVDFPGHS-UHFFFAOYSA-N
XLogP0.74
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43319930
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 79188740
4-[[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2,5-dimethylfuran-3-carboxylic acid
CID 99603194
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 43319905
2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
CID 119227712
2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
CID 99530360
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 63164747
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 61408702
5-bromo-4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215678
4-bromo-3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-5-methylbenzoic acid
CID 107215687
2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
CID 60857078
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 107215650

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid (CID 107215661) is 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid is CCC1(O)CN(S(=O)(=O)c2c(C)oc(C)c2C(=O)O)C1.
What is the InChIKey of 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is HQJFDGBVDFPGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-4-12(16)5-13(6-12)20(17,18)10-8(3)19-7(2)9(10)11(14)15/h16H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 107215661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).