[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C22H18ClN3O4S — CID 3258391

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H18ClN3O4S/c23-19-3-7-21(8-4-19)31(28,29)26-11-9-18(10-12-26)22(27)30-20-5-1-16(2-6-20)13-17(14-24)15-25/h1-8,13,18H,9-12H2
InChIKeyWZNTWFGEQKEJFX-UHFFFAOYSA-N
MW455.92 g/mol
LogP3.78
Rot. Bonds5

About [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3258391) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3258391
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C22H18ClN3O4S/c23-19-3-7-21(8-4-19)31(28,29)26-11-9-18(10-12-26)22(27)30-20-5-1-16(2-6-20)13-17(14-24)15-25/h1-8,13,18H,9-12H2
InChIKeyWZNTWFGEQKEJFX-UHFFFAOYSA-N
XLogP3.78
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
CID 3250994
[(1R)-1-cyanoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739720
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 3255790
(2,4-dichlorophenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 55412305
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 32759546
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
CID 6473305
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 3258391) is [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is N#CC(C#N)=Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is WZNTWFGEQKEJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c23-19-3-7-21(8-4-19)31(28,29)26-11-9-18(10-12-26)22(27)30-20-5-1-16(2-6-20)13-17(14-24)15-25/h1-8,13,18H,9-12H2.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 455.92 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3258391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).