1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde

C13H18N2O3S — CID 63845727

IUPAC1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)CCc2ccncc2)C1
InChIInChI=1S/C13H18N2O3S/c16-11-13-2-1-8-15(10-13)19(17,18)9-5-12-3-6-14-7-4-12/h3-4,6-7,11,13H,1-2,5,8-10H2
InChIKeyKSTRXQNNASCHFT-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.86
Rot. Bonds5

About 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde

1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde (PubChem CID 63845727) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde
PubChem CID63845727
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(S(=O)(=O)CCc2ccncc2)C1
InChIInChI=1S/C13H18N2O3S/c16-11-13-2-1-8-15(10-13)19(17,18)9-5-12-3-6-14-7-4-12/h3-4,6-7,11,13H,1-2,5,8-10H2
InChIKeyKSTRXQNNASCHFT-UHFFFAOYSA-N
XLogP0.86
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-pyrrolidin-1-ylsulfonylethyl)pyridine
CID 62732930
1-pyridin-4-ylsulfonylpiperidine-3-carbaldehyde
CID 175817763
1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63032884
1-(2-pyridin-4-ylethylsulfonyl)azetidin-3-ol
CID 63106804
1-(2-pyridin-4-ylethylsulfonyl)piperidine-4-carbonitrile
CID 62734075
2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 81211924
2-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-4-yl]oxyethanamine
CID 82687811
(3S)-1-(pyridin-4-ylmethylsulfonyl)piperidin-3-amine
CID 97165359
1-(methylsulfonylmethylsulfonyl)piperidine-3-carbaldehyde
CID 82842702
azepan-1-yl-[5-[1-(2-pyridin-4-ylethylsulfonyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110083010
1-(azetidin-3-yl)-4-(2-pyridin-4-ylethylsulfonyl)piperazine
CID 66201584
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde (CID 63845727) is 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde is O=CC1CCCN(S(=O)(=O)CCc2ccncc2)C1.
What is the InChIKey of 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde?
The InChIKey is KSTRXQNNASCHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-11-13-2-1-8-15(10-13)19(17,18)9-5-12-3-6-14-7-4-12/h3-4,6-7,11,13H,1-2,5,8-10H2.
What are the key properties of 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde?
1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde has a molecular weight of 282.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 63845727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).