[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate

C24H22N4O5S — CID 3250994

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(C=C(C#N)C#N)cc3)C2)cc1
InChIInChI=1S/C24H22N4O5S/c1-17(29)27-21-6-10-23(11-7-21)34(31,32)28-12-2-3-20(16-28)24(30)33-22-8-4-18(5-9-22)13-19(14-25)15-26/h4-11,13,20H,2-3,12,16H2,1H3,(H,27,29)
InChIKeyMUZCEFSSVFTVGD-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.08
Rot. Bonds6

About [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate

[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 3250994) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID3250994
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(C=C(C#N)C#N)cc3)C2)cc1
InChIInChI=1S/C24H22N4O5S/c1-17(29)27-21-6-10-23(11-7-21)34(31,32)28-12-2-3-20(16-28)24(30)33-22-8-4-18(5-9-22)13-19(14-25)15-26/h4-11,13,20H,2-3,12,16H2,1H3,(H,27,29)
InChIKeyMUZCEFSSVFTVGD-UHFFFAOYSA-N
XLogP3.08
TPSA140.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 3258391
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 3255790
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
1-(4-acetamidophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 58702055
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
(3R)-N-[4-(cyanomethyl)phenyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9261324
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
N-[4-[(3S)-3-(thiomorpholine-4-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 40900598

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate (CID 3250994) is [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate is CC(=O)Nc1ccc(S(=O)(=O)N2CCCC(C(=O)Oc3ccc(C=C(C#N)C#N)cc3)C2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is MUZCEFSSVFTVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-17(29)27-21-6-10-23(11-7-21)34(31,32)28-12-2-3-20(16-28)24(30)33-22-8-4-18(5-9-22)13-19(14-25)15-26/h4-11,13,20H,2-3,12,16H2,1H3,(H,27,29).
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate?
[4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 1-(4-acetamidophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 3250994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).