2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C22H24N2O5S — CID 41151127

IUPAC2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O5S/c1-17-2-8-21(9-3-17)30(26,27)24-12-10-19(11-13-24)22(25)29-15-14-28-20-6-4-18(16-23)5-7-20/h2-9,19H,10-15H2,1H3
InChIKeyWTSNETHWZSRJDW-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.89
Rot. Bonds7

About 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 41151127) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID41151127
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O5S/c1-17-2-8-21(9-3-17)30(26,27)24-12-10-19(11-13-24)22(25)29-15-14-28-20-6-4-18(16-23)5-7-20/h2-9,19H,10-15H2,1H3
InChIKeyWTSNETHWZSRJDW-UHFFFAOYSA-N
XLogP2.89
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.89
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-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 30066412
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26705478
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl cyclobutanecarboxylate
CID 55449133
(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29321290
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 41214249

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 41151127) is 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is WTSNETHWZSRJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-17-2-8-21(9-3-17)30(26,27)24-12-10-19(11-13-24)22(25)29-15-14-28-20-6-4-18(16-23)5-7-20/h2-9,19H,10-15H2,1H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 41151127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).