4-benzyl-1-(chloromethylsulfonyl)piperidine

C13H18ClNO2S — CID 63666156

IUPAC4-benzyl-1-(chloromethylsulfonyl)piperidine
SMILESO=S(=O)(CCl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C13H18ClNO2S/c14-11-18(16,17)15-8-6-13(7-9-15)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyHKQJXGRNDSVRLQ-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.47
Rot. Bonds4

About 4-benzyl-1-(chloromethylsulfonyl)piperidine

4-benzyl-1-(chloromethylsulfonyl)piperidine (PubChem CID 63666156) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 4-benzyl-1-(chloromethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-benzyl-1-(chloromethylsulfonyl)piperidine
PubChem CID63666156
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name4-benzyl-1-(chloromethylsulfonyl)piperidine
SMILESO=S(=O)(CCl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C13H18ClNO2S/c14-11-18(16,17)15-8-6-13(7-9-15)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyHKQJXGRNDSVRLQ-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzyl-1-(chloromethylsulfonyl)piperidine 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

1-(chloromethylsulfonyl)-4-phenylpiperidine
CID 63664113
methyl 2-(4-benzylpiperidin-1-yl)sulfonylacetate
CID 22052581
(2R)-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 42035725
4-benzyl-1-(5-chlorothiophen-2-yl)sulfonylpiperidine
CID 2943089
(2R)-2-benzyl-3-(4-benzylpiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 139786968
4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine
CID 4585245
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
(3S,5S)-1-(4-benzylpiperidin-1-yl)sulfonyl-3,5-dimethylpiperidine
CID 39977519
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonyl chloride;ethane;sulfane
CID 158798023
4-(4-benzylpiperidin-1-yl)sulfonyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 21138806
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(chloromethylsulfonyl)piperidine?
The IUPAC name of 4-benzyl-1-(chloromethylsulfonyl)piperidine (CID 63666156) is 4-benzyl-1-(chloromethylsulfonyl)piperidine.
What is the SMILES notation for 4-benzyl-1-(chloromethylsulfonyl)piperidine?
The canonical SMILES for 4-benzyl-1-(chloromethylsulfonyl)piperidine is O=S(=O)(CCl)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-(chloromethylsulfonyl)piperidine?
The InChIKey is HKQJXGRNDSVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c14-11-18(16,17)15-8-6-13(7-9-15)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of 4-benzyl-1-(chloromethylsulfonyl)piperidine?
4-benzyl-1-(chloromethylsulfonyl)piperidine has a molecular weight of 287.81 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(chloromethylsulfonyl)piperidine is sourced from PubChem (CID 63666156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).