2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

C23H24N2O6S — CID 41214249

IUPAC2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCOc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-17(26)19-7-11-21(12-8-19)32(28,29)25-13-3-2-4-22(25)23(27)31-15-14-30-20-9-5-18(16-24)6-10-20/h5-12,22H,2-4,13-15H2,1H3/t22-/m1/s1
InChIKeyMLIXTCNONLHAPV-JOCHJYFZSA-N
MW456.52 g/mol
LogP2.93
Rot. Bonds8

About 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate

2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 41214249) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID41214249
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCOc2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H24N2O6S/c1-17(26)19-7-11-21(12-8-19)32(28,29)25-13-3-2-4-22(25)23(27)31-15-14-30-20-9-5-18(16-24)6-10-20/h5-12,22H,2-4,13-15H2,1H3/t22-/m1/s1
InChIKeyMLIXTCNONLHAPV-JOCHJYFZSA-N
XLogP2.93
TPSA113.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(4-nitrophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42990335
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55391923
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55310683
2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 30066412
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
1-(4-acetylphenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-2-carboxamide
CID 55333838
(3-chlorophenyl)methyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42986824

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate (CID 41214249) is 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCOc2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is MLIXTCNONLHAPV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-17(26)19-7-11-21(12-8-19)32(28,29)25-13-3-2-4-22(25)23(27)31-15-14-30-20-9-5-18(16-24)6-10-20/h5-12,22H,2-4,13-15H2,1H3/t22-/m1/s1.
What are the key properties of 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate?
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 41214249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).