[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C24H19FN4O5S — CID 3263681

IUPAC[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#CC(C#N)=C1C(=O)N(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H19FN4O5S/c25-18-5-7-19(8-6-18)35(32,33)28-11-9-16(10-12-28)24(31)34-15-29-21-4-2-1-3-20(21)22(23(29)30)17(13-26)14-27/h1-8,16H,9-12,15H2
InChIKeyCXTHDYGEDKMWES-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.57
Rot. Bonds5

About [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 3263681) has the molecular formula C24H19FN4O5S and a molecular weight of 494.50 g/mol. Its IUPAC name is [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID3263681
Molecular FormulaC24H19FN4O5S
Molecular Weight494.50 g/mol
Exact Mass494.11
IUPAC Name[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESN#CC(C#N)=C1C(=O)N(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C24H19FN4O5S/c25-18-5-7-19(8-6-18)35(32,33)28-11-9-16(10-12-28)24(31)34-15-29-21-4-2-1-3-20(21)22(23(29)30)17(13-26)14-27/h1-8,16H,9-12,15H2
InChIKeyCXTHDYGEDKMWES-UHFFFAOYSA-N
XLogP2.57
TPSA131.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.57
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-(benzenesulfonyl)piperidine-2-carboxylate
CID 3255620
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42980284
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
[2-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31154587
1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
CID 39426242
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863

Frequently Asked Questions

What is the IUPAC name of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 3263681) is [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is N#CC(C#N)=C1C(=O)N(COC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is CXTHDYGEDKMWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O5S/c25-18-5-7-19(8-6-18)35(32,33)28-11-9-16(10-12-28)24(31)34-15-29-21-4-2-1-3-20(21)22(23(29)30)17(13-26)14-27/h1-8,16H,9-12,15H2.
What are the key properties of [3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 2.57, 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-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3263681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).