1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid

C12H15NO5S — CID 166288038

IUPAC1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC=CC(C(=O)O)C2)c(C)o1
InChIInChI=1S/C12H15NO5S/c1-8-6-11(9(2)18-8)19(16,17)13-5-3-4-10(7-13)12(14)15/h3-4,6,10H,5,7H2,1-2H3,(H,14,15)
InChIKeyKPXHYDIUAJNSDQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.16
Rot. Bonds3

About 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 166288038) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID166288038
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC=CC(C(=O)O)C2)c(C)o1
InChIInChI=1S/C12H15NO5S/c1-8-6-11(9(2)18-8)19(16,17)13-5-3-4-10(7-13)12(14)15/h3-4,6,10H,5,7H2,1-2H3,(H,14,15)
InChIKeyKPXHYDIUAJNSDQ-UHFFFAOYSA-N
XLogP1.16
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 166288038) is 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CC=CC(C(=O)O)C2)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is KPXHYDIUAJNSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-8-6-11(9(2)18-8)19(16,17)13-5-3-4-10(7-13)12(14)15/h3-4,6,10H,5,7H2,1-2H3,(H,14,15).
What are the key properties of 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid?
1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 166288038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).