1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde

C15H16N2O3S — CID 63844332

IUPAC1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C15H16N2O3S/c18-11-13-5-1-2-9-17(13)21(19,20)15-6-3-4-12-10-16-8-7-14(12)15/h3-4,6-8,10-11,13H,1-2,5,9H2
InChIKeyURFXWSLJXYLIIE-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.98
Rot. Bonds3

About 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde

1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde (PubChem CID 63844332) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
PubChem CID63844332
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde
SMILESO=CC1CCCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C15H16N2O3S/c18-11-13-5-1-2-9-17(13)21(19,20)15-6-3-4-12-10-16-8-7-14(12)15/h3-4,6-8,10-11,13H,1-2,5,9H2
InChIKeyURFXWSLJXYLIIE-UHFFFAOYSA-N
XLogP1.98
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde?
The IUPAC name of 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde (CID 63844332) is 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde is O=CC1CCCCN1S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde?
The InChIKey is URFXWSLJXYLIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-11-13-5-1-2-9-17(13)21(19,20)15-6-3-4-12-10-16-8-7-14(12)15/h3-4,6-8,10-11,13H,1-2,5,9H2.
What are the key properties of 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde?
1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde has a molecular weight of 304.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-ylsulfonylpiperidine-2-carbaldehyde is sourced from PubChem (CID 63844332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).