5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde

C12H17NO5S — CID 106589861

IUPAC5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde
SMILESCOCC1CCCN(S(=O)(=O)c2ccc(C=O)o2)C1
InChIInChI=1S/C12H17NO5S/c1-17-9-10-3-2-6-13(7-10)19(15,16)12-5-4-11(8-14)18-12/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyQJEWYHDHKISTDY-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.14
Rot. Bonds5

About 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde

5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde (PubChem CID 106589861) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde
PubChem CID106589861
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde
SMILESCOCC1CCCN(S(=O)(=O)c2ccc(C=O)o2)C1
InChIInChI=1S/C12H17NO5S/c1-17-9-10-3-2-6-13(7-10)19(15,16)12-5-4-11(8-14)18-12/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKeyQJEWYHDHKISTDY-UHFFFAOYSA-N
XLogP1.14
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(methoxymethyl)piperidin-1-yl]furan-2-carbaldehyde
CID 106587503
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
1-(5-ethylthiophen-2-yl)sulfonyl-3-(methoxymethyl)piperidine
CID 121092333
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanol
CID 106589877
3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 106585755
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
N-ethyl-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 106588733
4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid
CID 106586193
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-yl]methanamine
CID 106590010
1-cyclopropylsulfonyl-3-(methoxymethyl)piperidine
CID 121092342

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde?
The IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde (CID 106589861) is 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde.
What is the SMILES notation for 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde?
The canonical SMILES for 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde is COCC1CCCN(S(=O)(=O)c2ccc(C=O)o2)C1.
What is the InChIKey of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde?
The InChIKey is QJEWYHDHKISTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-17-9-10-3-2-6-13(7-10)19(15,16)12-5-4-11(8-14)18-12/h4-5,8,10H,2-3,6-7,9H2,1H3.
What are the key properties of 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde?
5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde has a molecular weight of 287.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)piperidin-1-yl]sulfonylfuran-2-carbaldehyde is sourced from PubChem (CID 106589861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).