2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine

C13H19ClN2O2S — CID 63397714

IUPAC2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine
SMILESO=S(=O)(CCc1ccccn1)N1CCCC(CCl)C1
InChIInChI=1S/C13H19ClN2O2S/c14-10-12-4-3-8-16(11-12)19(17,18)9-6-13-5-1-2-7-15-13/h1-2,5,7,12H,3-4,6,8-11H2
InChIKeyLTBMRWXGAQFTLL-UHFFFAOYSA-N
MW302.83 g/mol
LogP1.90
Rot. Bonds5

About 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine

2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine (PubChem CID 63397714) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine.

Molecular Properties

Compound Name2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine
PubChem CID63397714
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine
SMILESO=S(=O)(CCc1ccccn1)N1CCCC(CCl)C1
InChIInChI=1S/C13H19ClN2O2S/c14-10-12-4-3-8-16(11-12)19(17,18)9-6-13-5-1-2-7-15-13/h1-2,5,7,12H,3-4,6,8-11H2
InChIKeyLTBMRWXGAQFTLL-UHFFFAOYSA-N
XLogP1.90
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine 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

2-[2-[3-(2-chloroethyl)piperidin-1-yl]sulfonylethyl]pyridine
CID 63400545
(3S)-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-3-ol
CID 79030740
1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-amine
CID 60864901
methyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-3-carboxylate
CID 78920725
[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]methanol
CID 54878771
1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-ol
CID 63106619
2-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]pyridine
CID 110096214
1-(pyridin-2-ylmethylsulfonyl)piperidin-3-amine
CID 71644242
[4-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidin-3-yl]methanamine
CID 114960930
5-(2-pyridin-2-ylethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213179
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
3-[1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-2-yl]propan-1-amine
CID 63767385

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine?
The IUPAC name of 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine (CID 63397714) is 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine.
What is the SMILES notation for 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine?
The canonical SMILES for 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine is O=S(=O)(CCc1ccccn1)N1CCCC(CCl)C1.
What is the InChIKey of 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine?
The InChIKey is LTBMRWXGAQFTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c14-10-12-4-3-8-16(11-12)19(17,18)9-6-13-5-1-2-7-15-13/h1-2,5,7,12H,3-4,6,8-11H2.
What are the key properties of 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine?
2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine has a molecular weight of 302.83 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine is sourced from PubChem (CID 63397714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).