2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C20H24N2O5S — CID 46602851

IUPAC2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-16-4-6-18(7-5-16)26-13-14-27-20(23)17-8-11-22(12-9-17)28(24,25)19-3-2-10-21-15-19/h2-7,10,15,17H,8-9,11-14H2,1H3
InChIKeyFBSUGLLQLCVNBJ-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.41
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 46602851) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID46602851
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-16-4-6-18(7-5-16)26-13-14-27-20(23)17-8-11-22(12-9-17)28(24,25)19-3-2-10-21-15-19/h2-7,10,15,17H,8-9,11-14H2,1H3
InChIKeyFBSUGLLQLCVNBJ-UHFFFAOYSA-N
XLogP2.41
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602847
N-[4-(4-methylphenoxy)butyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55799620
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641034
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641087
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
[(2S,6R)-2,6-dimethyloxan-4-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 167974641

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 46602851) is 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is Cc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is FBSUGLLQLCVNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-16-4-6-18(7-5-16)26-13-14-27-20(23)17-8-11-22(12-9-17)28(24,25)19-3-2-10-21-15-19/h2-7,10,15,17H,8-9,11-14H2,1H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46602851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).