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

C14H17NO6S — CID 3150982

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C14H17NO6S/c16-14(17)10-3-5-15(6-4-10)22(18,19)11-1-2-12-13(9-11)21-8-7-20-12/h1-2,9-10H,3-8H2,(H,16,17)
InChIKeyFIDZPYRIDZVQFP-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.94
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 3150982) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid
PubChem CID3150982
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C14H17NO6S/c16-14(17)10-3-5-15(6-4-10)22(18,19)11-1-2-12-13(9-11)21-8-7-20-12/h1-2,9-10H,3-8H2,(H,16,17)
InChIKeyFIDZPYRIDZVQFP-UHFFFAOYSA-N
XLogP0.94
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid (CID 3150982) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is FIDZPYRIDZVQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-14(17)10-3-5-15(6-4-10)22(18,19)11-1-2-12-13(9-11)21-8-7-20-12/h1-2,9-10H,3-8H2,(H,16,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 0.94, 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)piperidine-4-carboxylic acid is sourced from PubChem (CID 3150982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).