4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine

C12H24ClNO3S — CID 106839507

IUPAC4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
SMILESCC(C)OCCS(=O)(=O)N1CCC(C(C)Cl)CC1
InChIInChI=1S/C12H24ClNO3S/c1-10(2)17-8-9-18(15,16)14-6-4-12(5-7-14)11(3)13/h10-12H,4-9H2,1-3H3
InChIKeyWDYHOSXKJJFUHJ-UHFFFAOYSA-N
MW297.85 g/mol
LogP2.08
Rot. Bonds6

About 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine

4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine (PubChem CID 106839507) has the molecular formula C12H24ClNO3S and a molecular weight of 297.85 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
PubChem CID106839507
Molecular FormulaC12H24ClNO3S
Molecular Weight297.85 g/mol
Exact Mass297.12
IUPAC Name4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
SMILESCC(C)OCCS(=O)(=O)N1CCC(C(C)Cl)CC1
InChIInChI=1S/C12H24ClNO3S/c1-10(2)17-8-9-18(15,16)14-6-4-12(5-7-14)11(3)13/h10-12H,4-9H2,1-3H3
InChIKeyWDYHOSXKJJFUHJ-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
1-methyl-4-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79229270
N-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-4-yl]methyl]cyclopropanamine
CID 79600882
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 79594313
1-[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553283
1-(2-propan-2-yloxyethylsulfonyl)-4-(1H-pyrazol-5-yl)piperidine
CID 99813854
3,5-dimethyl-1-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79594489
4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidine-4-carbothioamide
CID 107161256
3-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperazine
CID 79594491
[4-methyl-1-(2-propan-2-yloxyethylsulfonyl)piperidin-4-yl]methanamine
CID 107160245
3-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]propan-1-amine
CID 79594001
1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane
CID 106839570

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
The IUPAC name of 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine (CID 106839507) is 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine.
What is the SMILES notation for 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
The canonical SMILES for 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine is CC(C)OCCS(=O)(=O)N1CCC(C(C)Cl)CC1.
What is the InChIKey of 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
The InChIKey is WDYHOSXKJJFUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO3S/c1-10(2)17-8-9-18(15,16)14-6-4-12(5-7-14)11(3)13/h10-12H,4-9H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine has a molecular weight of 297.85 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine is sourced from PubChem (CID 106839507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).