1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid

C14H15NO6S — CID 166273406

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1C=CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H15NO6S/c16-14(17)10-2-1-5-15(9-10)22(18,19)11-3-4-12-13(8-11)21-7-6-20-12/h1-4,8,10H,5-7,9H2,(H,16,17)
InChIKeyYIXFIPMZKFDZFG-UHFFFAOYSA-N
MW325.34 g/mol
LogP0.72
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 166273406) has the molecular formula C14H15NO6S and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID166273406
Molecular FormulaC14H15NO6S
Molecular Weight325.34 g/mol
Exact Mass325.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1C=CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H15NO6S/c16-14(17)10-2-1-5-15(9-10)22(18,19)11-3-4-12-13(8-11)21-7-6-20-12/h1-4,8,10H,5-7,9H2,(H,16,17)
InChIKeyYIXFIPMZKFDZFG-UHFFFAOYSA-N
XLogP0.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665392
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
1-(2,5-dimethylfuran-3-yl)sulfonyl-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 166288038
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 119135082
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]acetamide
CID 146094613
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 166273406) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid is O=C(O)C1C=CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is YIXFIPMZKFDZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6S/c16-14(17)10-2-1-5-15(9-10)22(18,19)11-3-4-12-13(8-11)21-7-6-20-12/h1-4,8,10H,5-7,9H2,(H,16,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 325.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 166273406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).