4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid

C13H20N2O5S — CID 63164747

IUPAC4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCC(N(C)C)C2)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-8-11(13(16)17)12(9(2)20-8)21(18,19)15-6-5-10(7-15)14(3)4/h10H,5-7H2,1-4H3,(H,16,17)
InChIKeyDSSCXAFXRBPXBU-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.92
Rot. Bonds4

About 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid

4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 63164747) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
PubChem CID63164747
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCC(N(C)C)C2)c1C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-8-11(13(16)17)12(9(2)20-8)21(18,19)15-6-5-10(7-15)14(3)4/h10H,5-7H2,1-4H3,(H,16,17)
InChIKeyDSSCXAFXRBPXBU-UHFFFAOYSA-N
XLogP0.92
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43319930
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
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 63164467
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
2,5-dimethyl-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]furan-3-carboxylic acid
CID 60857078
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-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 165470136

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid (CID 63164747) is 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2CCC(N(C)C)C2)c1C(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is DSSCXAFXRBPXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8-11(13(16)17)12(9(2)20-8)21(18,19)15-6-5-10(7-15)14(3)4/h10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 63164747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).