4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine

C16H31NO7S2 — CID 58898878

IUPAC4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
SMILESCOOOSCS(=O)(=O)N1CCC(OCOCCC2CCCCC2)CC1
InChIInChI=1S/C16H31NO7S2/c1-20-23-24-25-14-26(18,19)17-10-7-16(8-11-17)22-13-21-12-9-15-5-3-2-4-6-15/h15-16H,2-14H2,1H3
InChIKeyBQGKKTHNMOLWAX-UHFFFAOYSA-N
MW413.56 g/mol
LogP2.86
Rot. Bonds12

About 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine

4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine (PubChem CID 58898878) has the molecular formula C16H31NO7S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
PubChem CID58898878
Molecular FormulaC16H31NO7S2
Molecular Weight413.56 g/mol
Exact Mass413.15
IUPAC Name4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine
SMILESCOOOSCS(=O)(=O)N1CCC(OCOCCC2CCCCC2)CC1
InChIInChI=1S/C16H31NO7S2/c1-20-23-24-25-14-26(18,19)17-10-7-16(8-11-17)22-13-21-12-9-15-5-3-2-4-6-15/h15-16H,2-14H2,1H3
InChIKeyBQGKKTHNMOLWAX-UHFFFAOYSA-N
XLogP2.86
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(oxidoperoxysulfanylmethylsulfonyl)azocane
CID 58898919
1-cyclohexyl-4-(methoxyperoxysulfanylmethylsulfonyl)benzene
CID 59491980
2-[1-(methylsulfonylmethylsulfonyl)piperidin-4-yl]oxyethanamine
CID 82842497
(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane
CID 124735492
N,N-diethyl-2-(1-methylsulfonylpiperidin-4-yl)oxyethanamine
CID 75375409
N-(cyclopentylmethyl)-1-ethylsulfonylpiperidin-4-amine
CID 62069812
1-tert-butyl-4-(cyclohexylmethylsulfonyl)piperazine
CID 59691463
1-(2-methoxyethylsulfonyl)piperidine-4-carbaldehyde
CID 63844849
1-(methylsulfonylmethylsulfonyl)piperidine-4-carbaldehyde
CID 82842599
4-chloro-1-(cyclohexylmethylsulfonyl)piperidine
CID 63396715
2-[1-(2-cyclohexylethylsulfonyl)piperidin-4-yl]-1,2-thiazolidine 1,1-dioxide
CID 128777325
4-methoxy-1-(4-piperidin-4-ylbutylsulfonyl)piperidine
CID 70097741

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
The IUPAC name of 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine (CID 58898878) is 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine.
What is the SMILES notation for 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
The canonical SMILES for 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine is COOOSCS(=O)(=O)N1CCC(OCOCCC2CCCCC2)CC1.
What is the InChIKey of 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
The InChIKey is BQGKKTHNMOLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO7S2/c1-20-23-24-25-14-26(18,19)17-10-7-16(8-11-17)22-13-21-12-9-15-5-3-2-4-6-15/h15-16H,2-14H2,1H3.
What are the key properties of 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine?
4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine has a molecular weight of 413.56 g/mol, XLogP of 2.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethoxymethoxy)-1-(methoxyperoxysulfanylmethylsulfonyl)piperidine is sourced from PubChem (CID 58898878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).