[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

C24H20N4O5S — CID 3255620

IUPAC[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESN#CC(C#N)=C1C(=O)N(COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20N4O5S/c25-14-17(15-26)22-19-10-4-5-11-20(19)27(23(22)29)16-33-24(30)21-12-6-7-13-28(21)34(31,32)18-8-2-1-3-9-18/h1-5,8-11,21H,6-7,12-13,16H2
InChIKeyHYXFZPRAALRYSO-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.58
Rot. Bonds5

About [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate

[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (PubChem CID 3255620) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
PubChem CID3255620
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
SMILESN#CC(C#N)=C1C(=O)N(COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C24H20N4O5S/c25-14-17(15-26)22-19-10-4-5-11-20(19)27(23(22)29)16-33-24(30)21-12-6-7-13-28(21)34(31,32)18-8-2-1-3-9-18/h1-5,8-11,21H,6-7,12-13,16H2
InChIKeyHYXFZPRAALRYSO-UHFFFAOYSA-N
XLogP2.58
TPSA131.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 3263681
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(3-cyano-4-imino-2-oxopentyl) (2S)-1-(benzenesulfonyl)piperidine-2-carboxylate
CID 8853323
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42981676
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
3-pyridin-4-ylpropyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 78772226
(2-benzamido-2-oxoethyl) 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42973160
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983209

Frequently Asked Questions

What is the IUPAC name of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The IUPAC name of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate (CID 3255620) is [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The canonical SMILES for [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate is N#CC(C#N)=C1C(=O)N(COC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
The InChIKey is HYXFZPRAALRYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c25-14-17(15-26)22-19-10-4-5-11-20(19)27(23(22)29)16-33-24(30)21-12-6-7-13-28(21)34(31,32)18-8-2-1-3-9-18/h1-5,8-11,21H,6-7,12-13,16H2.
What are the key properties of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate?
[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 3255620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).