4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine

C8H16ClNO4S2 — CID 63396671

IUPAC4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(Cl)CC1
InChIInChI=1S/C8H16ClNO4S2/c1-15(11,12)6-7-16(13,14)10-4-2-8(9)3-5-10/h8H,2-7H2,1H3
InChIKeyKQSXPACTEBULIT-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.06
Rot. Bonds4

About 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine

4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine (PubChem CID 63396671) has the molecular formula C8H16ClNO4S2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine
PubChem CID63396671
Molecular FormulaC8H16ClNO4S2
Molecular Weight289.81 g/mol
Exact Mass289.02
IUPAC Name4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(Cl)CC1
InChIInChI=1S/C8H16ClNO4S2/c1-15(11,12)6-7-16(13,14)10-4-2-8(9)3-5-10/h8H,2-7H2,1H3
InChIKeyKQSXPACTEBULIT-UHFFFAOYSA-N
XLogP0.06
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 50.06
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

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CID 10331256
1-(2-Chloroethyl)-4-(methylsulfonyl)piperidine
CID 68275947
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CID 177723096
4-(5-Chloropentyl)-1,4-thiazinane 1,1-dioxide
CID 12324073
4-Chloro-1-(ethanesulfonyl)piperidine
CID 28347309
4-Chloro-1-propylsulfonylpiperidine
CID 28347310
1-Butylsulfonyl-4-chloropiperidine
CID 28347311
(2R)-1-(3-chloropropylsulfonyl)-2-methylpiperidine
CID 28704636
(2S)-1-(3-chloropropylsulfonyl)-2-methylpiperidine
CID 28704637
1-(4-Chlorobutylsulfonyl)piperidine
CID 28704644
1-(3-Chloropropylsulfonyl)-2-methylpiperidine
CID 43653934
3-chloro-N,N-dipentylpropane-1-sulfonamide
CID 54877245

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine?
The IUPAC name of 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine (CID 63396671) is 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine.
What is the SMILES notation for 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine?
The canonical SMILES for 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine is CS(=O)(=O)CCS(=O)(=O)N1CCC(Cl)CC1.
What is the InChIKey of 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine?
The InChIKey is KQSXPACTEBULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO4S2/c1-15(11,12)6-7-16(13,14)10-4-2-8(9)3-5-10/h8H,2-7H2,1H3.
What are the key properties of 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine?
4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine has a molecular weight of 289.81 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylsulfonylethylsulfonyl)piperidine is sourced from PubChem (CID 63396671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).