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

C13H19NO5S — CID 79188740

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CC(C)C(C)C2)c1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-7-5-14(6-8(7)2)20(17,18)12-10(4)19-9(3)11(12)13(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeySHFJGASGPQWAOH-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.87
Rot. Bonds3

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

4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 79188740) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
PubChem CID79188740
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CC(C)C(C)C2)c1C(=O)O
InChIInChI=1S/C13H19NO5S/c1-7-5-14(6-8(7)2)20(17,18)12-10(4)19-9(3)11(12)13(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeySHFJGASGPQWAOH-UHFFFAOYSA-N
XLogP1.87
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 43319905
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-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43319930
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 63164747
2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
CID 99530360
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
2,5-dimethyl-4-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
CID 43542014
methyl 2,5-dimethyl-4-[(3R)-3-methylpiperazin-1-yl]sulfonylfuran-3-carboxylate
CID 104975083
2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
CID 119227712
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 61408702
2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
CID 60857078
2,5-dimethyl-4-[(2-methylcyclopentyl)sulfamoyl]furan-3-carboxylic acid
CID 63281764

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid (CID 79188740) is 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2CC(C)C(C)C2)c1C(=O)O.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is SHFJGASGPQWAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-7-5-14(6-8(7)2)20(17,18)12-10(4)19-9(3)11(12)13(15)16/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 79188740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).