2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

C24H28N2O5S — CID 30066412

IUPAC2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C24H28N2O5S/c1-18(2)20-5-9-23(10-6-20)32(28,29)26-13-11-21(12-14-26)24(27)31-16-15-30-22-7-3-19(17-25)4-8-22/h3-10,18,21H,11-16H2,1-2H3
InChIKeyUPZUQDXKWIJMEX-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.70
Rot. Bonds8

About 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 30066412) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID30066412
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C24H28N2O5S/c1-18(2)20-5-9-23(10-6-20)32(28,29)26-13-11-21(12-14-26)24(27)31-16-15-30-22-7-3-19(17-25)4-8-22/h3-10,18,21H,11-16H2,1-2H3
InChIKeyUPZUQDXKWIJMEX-UHFFFAOYSA-N
XLogP3.70
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.70
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-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29321290
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
N-[1-(4-cyanophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55582684
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl cyclobutanecarboxylate
CID 55449133
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 41214249
2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
2-(4-methoxyphenyl)ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42979943
N-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915615

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (CID 30066412) is 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCCOc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is UPZUQDXKWIJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-18(2)20-5-9-23(10-6-20)32(28,29)26-13-11-21(12-14-26)24(27)31-16-15-30-22-7-3-19(17-25)4-8-22/h3-10,18,21H,11-16H2,1-2H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 3.70, 8 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-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 30066412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).