(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate

C22H24N2O5S — CID 26704386

IUPAC(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCOc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O5S/c1-2-15-28-19-5-7-20(8-6-19)29-22(25)18-11-13-24(14-12-18)30(26,27)21-9-3-17(16-23)4-10-21/h3-10,18H,2,11-15H2,1H3
InChIKeyKQCILYWUJYNGAB-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.35
Rot. Bonds7

About (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate

(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 26704386) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID26704386
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCOc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C22H24N2O5S/c1-2-15-28-19-5-7-20(8-6-19)29-22(25)18-11-13-24(14-12-18)30(26,27)21-9-3-17(16-23)4-10-21/h3-10,18H,2,11-15H2,1H3
InChIKeyKQCILYWUJYNGAB-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 30066412
1-(4-propoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959067
1-(4-cyanophenyl)sulfonyl-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 26705393
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26705478
(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
1-(4-butoxyphenyl)sulfonyl-N-hydroxypiperidine-4-carboxamide
CID 54039969
(3-acetylphenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 18287959
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120
1-(4-propoxyphenyl)sulfonylpyrrolidin-3-ol
CID 62917470
N-methyl-1-[1-(4-propoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119978174

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate (CID 26704386) is (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate is CCCOc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KQCILYWUJYNGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-2-15-28-19-5-7-20(8-6-19)29-22(25)18-11-13-24(14-12-18)30(26,27)21-9-3-17(16-23)4-10-21/h3-10,18H,2,11-15H2,1H3.
What are the key properties of (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate?
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 26704386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).