4-chloro-1-(cyclohexylmethylsulfonyl)piperidine

C12H22ClNO2S — CID 63396715

IUPAC4-chloro-1-(cyclohexylmethylsulfonyl)piperidine
SMILESO=S(=O)(CC1CCCCC1)N1CCC(Cl)CC1
InChIInChI=1S/C12H22ClNO2S/c13-12-6-8-14(9-7-12)17(15,16)10-11-4-2-1-3-5-11/h11-12H,1-10H2
InChIKeyYPJRBAFCFRMYOE-UHFFFAOYSA-N
MW279.83 g/mol
LogP2.60
Rot. Bonds3

About 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine

4-chloro-1-(cyclohexylmethylsulfonyl)piperidine (PubChem CID 63396715) has the molecular formula C12H22ClNO2S and a molecular weight of 279.83 g/mol. Its IUPAC name is 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-chloro-1-(cyclohexylmethylsulfonyl)piperidine
PubChem CID63396715
Molecular FormulaC12H22ClNO2S
Molecular Weight279.83 g/mol
Exact Mass279.11
IUPAC Name4-chloro-1-(cyclohexylmethylsulfonyl)piperidine
SMILESO=S(=O)(CC1CCCCC1)N1CCC(Cl)CC1
InChIInChI=1S/C12H22ClNO2S/c13-12-6-8-14(9-7-12)17(15,16)10-11-4-2-1-3-5-11/h11-12H,1-10H2
InChIKeyYPJRBAFCFRMYOE-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine?
The IUPAC name of 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine (CID 63396715) is 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine.
What is the SMILES notation for 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine?
The canonical SMILES for 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine is O=S(=O)(CC1CCCCC1)N1CCC(Cl)CC1.
What is the InChIKey of 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine?
The InChIKey is YPJRBAFCFRMYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2S/c13-12-6-8-14(9-7-12)17(15,16)10-11-4-2-1-3-5-11/h11-12H,1-10H2.
What are the key properties of 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine?
4-chloro-1-(cyclohexylmethylsulfonyl)piperidine has a molecular weight of 279.83 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(cyclohexylmethylsulfonyl)piperidine is sourced from PubChem (CID 63396715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).