4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine

C21H30F2N2O4S — CID 71224864

IUPAC4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine
SMILESCN1CCC(OC2CCC(Oc3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)CC2)CC1
InChIInChI=1S/C21H30F2N2O4S/c1-24-12-10-19(11-13-24)29-17-4-2-16(3-5-17)28-18-6-8-20(9-7-18)30(26,27)25-14-21(22,23)15-25/h6-9,16-17,19H,2-5,10-15H2,1H3
InChIKeyPSKKGRYVMSXWTH-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.13
Rot. Bonds6

About 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine

4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine (PubChem CID 71224864) has the molecular formula C21H30F2N2O4S and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine.

Molecular Properties

Compound Name4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine
PubChem CID71224864
Molecular FormulaC21H30F2N2O4S
Molecular Weight444.54 g/mol
Exact Mass444.19
IUPAC Name4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine
SMILESCN1CCC(OC2CCC(Oc3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)CC2)CC1
InChIInChI=1S/C21H30F2N2O4S/c1-24-12-10-19(11-13-24)29-17-4-2-16(3-5-17)28-18-6-8-20(9-7-18)30(26,27)25-14-21(22,23)15-25/h6-9,16-17,19H,2-5,10-15H2,1H3
InChIKeyPSKKGRYVMSXWTH-UHFFFAOYSA-N
XLogP3.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
CID 67448980
1-(4-cyclopentyloxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075062
N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]methanesulfonamide
CID 99971373
1-(4-cyclopentyloxyphenyl)sulfonyl-4-propylpiperazine
CID 113072653
1-(1-methylpiperidin-4-yl)sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine
CID 59989393
(3R)-1-(4-methylphenyl)sulfonyl-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]piperidine-3-carboxamide
CID 100666928
4-(4-iodophenoxy)-1-methylpiperidine
CID 86710870
2-chloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 50944725
bis[4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 56983177
[4-(1-methylpiperidin-4-yl)oxyphenyl]methanol
CID 84686879
1-(4-fluorophenyl)-N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]methanesulfonamide
CID 99971665
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396998

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine?
The IUPAC name of 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine (CID 71224864) is 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine.
What is the SMILES notation for 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine?
The canonical SMILES for 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine is CN1CCC(OC2CCC(Oc3ccc(S(=O)(=O)N4CC(F)(F)C4)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine?
The InChIKey is PSKKGRYVMSXWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O4S/c1-24-12-10-19(11-13-24)29-17-4-2-16(3-5-17)28-18-6-8-20(9-7-18)30(26,27)25-14-21(22,23)15-25/h6-9,16-17,19H,2-5,10-15H2,1H3.
What are the key properties of 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine?
4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine has a molecular weight of 444.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylphenoxy]cyclohexyl]oxy-1-methylpiperidine is sourced from PubChem (CID 71224864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).