1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine

C13H26ClNO3S — CID 106731247

IUPAC1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine
SMILESCC(C)(C)S(=O)(=O)CCN1CCC(OCCCl)CC1
InChIInChI=1S/C13H26ClNO3S/c1-13(2,3)19(16,17)11-9-15-7-4-12(5-8-15)18-10-6-14/h12H,4-11H2,1-3H3
InChIKeyZNYJZKAIJXKCTB-UHFFFAOYSA-N
MW311.88 g/mol
LogP1.92
Rot. Bonds6

About 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine

1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine (PubChem CID 106731247) has the molecular formula C13H26ClNO3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine
PubChem CID106731247
Molecular FormulaC13H26ClNO3S
Molecular Weight311.88 g/mol
Exact Mass311.13
IUPAC Name1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine
SMILESCC(C)(C)S(=O)(=O)CCN1CCC(OCCCl)CC1
InChIInChI=1S/C13H26ClNO3S/c1-13(2,3)19(16,17)11-9-15-7-4-12(5-8-15)18-10-6-14/h12H,4-11H2,1-3H3
InChIKeyZNYJZKAIJXKCTB-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethoxy)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine
CID 112591845
4-(2-chloroethoxy)-1-(2-cyclopropylethyl)piperidine
CID 82701207
4-(2-chloroethoxy)-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine
CID 82701438
1-(2-tert-butylsulfonylethyl)-4-pyrrolidin-2-ylpiperidine
CID 106727944
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 82701908
3-(2-tert-butylsulfonylethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103815561
1-(2-tert-butylsulfonylethyl)pyrrolidine-3,4-diol
CID 106729248
4-(2-chloroethoxy)-N-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 82701865
1-[4-(2-chloroethoxy)piperidin-1-yl]-4,4-dimethylpentan-1-one
CID 114212917
4-(2-chloroethoxy)-1-(3-chloro-2-methylprop-2-enyl)piperidine
CID 106440040
4-(2-chloroethoxy)-1-(3-phenoxypropyl)piperidine
CID 82701439
1-[4-(2-chloroethoxy)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 82701754

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine (CID 106731247) is 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine is CC(C)(C)S(=O)(=O)CCN1CCC(OCCCl)CC1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine?
The InChIKey is ZNYJZKAIJXKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO3S/c1-13(2,3)19(16,17)11-9-15-7-4-12(5-8-15)18-10-6-14/h12H,4-11H2,1-3H3.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine?
1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine has a molecular weight of 311.88 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-4-(2-chloroethoxy)piperidine is sourced from PubChem (CID 106731247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).