propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate

C22H27NO5S — CID 143981454

IUPACpropan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C22H27NO5S/c1-16(2)27-22(24)23-13-11-19(12-14-23)28-20-6-4-5-18(15-20)17-7-9-21(10-8-17)29(3,25)26/h4-10,15-16,19H,11-14H2,1-3H3
InChIKeyQXPOBXRUEZCOQT-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.15
Rot. Bonds5

About propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate

propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate (PubChem CID 143981454) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
PubChem CID143981454
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Namepropan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIInChI=1S/C22H27NO5S/c1-16(2)27-22(24)23-13-11-19(12-14-23)28-20-6-4-5-18(15-20)17-7-9-21(10-8-17)29(3,25)26/h4-10,15-16,19H,11-14H2,1-3H3
InChIKeyQXPOBXRUEZCOQT-UHFFFAOYSA-N
XLogP4.15
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(3-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 154587113
propan-2-yl 4-[4-[3-(tetrazol-1-yl)phenyl]phenoxy]piperidine-1-carboxylate
CID 143981442
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)indol-4-yl]oxypiperidine-1-carboxylate
CID 68846633
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
propan-2-yl 4-[[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022689
[4-(3-ethoxyphenoxy)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 67169946
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 140610447
propan-2-yl 4-[(1R)-1-[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 59177827
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
propan-2-yl 4-[[1-(5-methylsulfonylpyrimidin-2-yl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 58017007
N-[4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 154587112

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate (CID 143981454) is propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2)CC1.
What is the InChIKey of propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is QXPOBXRUEZCOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-16(2)27-22(24)23-13-11-19(12-14-23)28-20-6-4-5-18(15-20)17-7-9-21(10-8-17)29(3,25)26/h4-10,15-16,19H,11-14H2,1-3H3.
What are the key properties of propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate?
propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 143981454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).