4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid

C14H21NO5S — CID 43319930

IUPAC4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCCCCCC2)c1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10-12(14(16)17)13(11(2)20-10)21(18,19)15-8-6-4-3-5-7-9-15/h3-9H2,1-2H3,(H,16,17)
InChIKeyCLLPTCIGNWLONQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.55
Rot. Bonds3

About 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid

4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 43319930) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
PubChem CID43319930
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCCCCCC2)c1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-10-12(14(16)17)13(11(2)20-10)21(18,19)15-8-6-4-3-5-7-9-15/h3-9H2,1-2H3,(H,16,17)
InChIKeyCLLPTCIGNWLONQ-UHFFFAOYSA-N
XLogP2.55
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
CID 99530360
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 43319905
4-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 107215661
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 63164747
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-(3-methylmorpholin-4-yl)sulfonylfuran-3-carboxylic acid
CID 43542014
4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
CID 165470136
methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid (CID 43319930) is 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2CCCCCCC2)c1C(=O)O.
What is the InChIKey of 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is CLLPTCIGNWLONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10-12(14(16)17)13(11(2)20-10)21(18,19)15-8-6-4-3-5-7-9-15/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid?
4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 43319930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).