4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine

C21H33NO6S2 — CID 67448980

IUPAC4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C21H33NO6S2/c1-16(2)30(25,26)22-14-12-20(13-15-22)28-18-6-4-17(5-7-18)27-19-8-10-21(11-9-19)29(3,23)24/h8-11,16-18,20H,4-7,12-15H2,1-3H3
InChIKeyJDIJVAVQMKSBGO-UHFFFAOYSA-N
MW459.63 g/mol
LogP3.00
Rot. Bonds7

About 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine

4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine (PubChem CID 67448980) has the molecular formula C21H33NO6S2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
PubChem CID67448980
Molecular FormulaC21H33NO6S2
Molecular Weight459.63 g/mol
Exact Mass459.17
IUPAC Name4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
SMILESCC(C)S(=O)(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIInChI=1S/C21H33NO6S2/c1-16(2)30(25,26)22-14-12-20(13-15-22)28-18-6-4-17(5-7-18)27-19-8-10-21(11-9-19)29(3,23)24/h8-11,16-18,20H,4-7,12-15H2,1-3H3
InChIKeyJDIJVAVQMKSBGO-UHFFFAOYSA-N
XLogP3.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylsulfonylphenoxy)cyclohexan-1-amine
CID 55115555
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
4-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxypyridine
CID 121017469
3-ethoxy-6-[4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidin-1-yl]pyridazine
CID 67451014
4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine
CID 71224864
3-tert-butyl-5-[4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 67457434
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71522417
trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 91273291
5-chloro-2-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyridine
CID 71798967
1-ethylsulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396981

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
The IUPAC name of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine (CID 67448980) is 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
The canonical SMILES for 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine is CC(C)S(=O)(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)cc3)CC2)CC1.
What is the InChIKey of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
The InChIKey is JDIJVAVQMKSBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6S2/c1-16(2)30(25,26)22-14-12-20(13-15-22)28-18-6-4-17(5-7-18)27-19-8-10-21(11-9-19)29(3,23)24/h8-11,16-18,20H,4-7,12-15H2,1-3H3.
What are the key properties of 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine?
4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine has a molecular weight of 459.63 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine is sourced from PubChem (CID 67448980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).