(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

C23H26N2O4S — CID 29321290

IUPAC(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-17(2)20-7-9-22(10-8-20)30(27,28)25-13-11-21(12-14-25)23(26)29-16-19-5-3-18(15-24)4-6-19/h3-10,17,21H,11-14,16H2,1-2H3
InChIKeyOPHFVBTXARNEJJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.83
Rot. Bonds6

About (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 29321290) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID29321290
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N2O4S/c1-17(2)20-7-9-22(10-8-20)30(27,28)25-13-11-21(12-14-25)23(26)29-16-19-5-3-18(15-24)4-6-19/h3-10,17,21H,11-14,16H2,1-2H3
InChIKeyOPHFVBTXARNEJJ-UHFFFAOYSA-N
XLogP3.83
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 30066412
(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 16541300
N-[1-(4-cyanophenyl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55582684
(4-propan-2-ylphenyl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843819
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
N-butan-2-yl-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 134006146
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
1-(4-cyanophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26689303
(2-chloro-5-methylphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26705478
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 43028510

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (CID 29321290) is (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is OPHFVBTXARNEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-17(2)20-7-9-22(10-8-20)30(27,28)25-13-11-21(12-14-25)23(26)29-16-19-5-3-18(15-24)4-6-19/h3-10,17,21H,11-14,16H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
(4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 29321290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).