[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

C19H23N3O5S — CID 16616657

IUPAC[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23N3O5S/c1-13-6-8-15(9-7-13)28(25,26)22-10-4-3-5-17(22)19(24)27-12-18(23)16(11-20)14(2)21/h6-9,17H,3-5,10,12,21H2,1-2H3/b16-14+
InChIKeyGOMXCTKIEDBQEC-JQIJEIRASA-N
MW405.48 g/mol
LogP1.41
Rot. Bonds6

About [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 16616657) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID16616657
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESC/C(N)=C(/C#N)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23N3O5S/c1-13-6-8-15(9-7-13)28(25,26)22-10-4-3-5-17(22)19(24)27-12-18(23)16(11-20)14(2)21/h6-9,17H,3-5,10,12,21H2,1-2H3/b16-14+
InChIKeyGOMXCTKIEDBQEC-JQIJEIRASA-N
XLogP1.41
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907611
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55305998
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617609
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298

Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 16616657) is [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is C/C(N)=C(/C#N)C(=O)COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is GOMXCTKIEDBQEC-JQIJEIRASA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13-6-8-15(9-7-13)28(25,26)22-10-4-3-5-17(22)19(24)27-12-18(23)16(11-20)14(2)21/h6-9,17H,3-5,10,12,21H2,1-2H3/b16-14+.
What are the key properties of [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 16616657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).