(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C19H23N3O5S — CID 3623942

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H23N3O5S/c1-13-6-7-15(19(24)27-12-17(23)16(11-20)14(2)21)10-18(13)28(25,26)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9,12,21H2,1-2H3
InChIKeySFVIJKBSZIEJFW-UHFFFAOYSA-N
MW405.48 g/mol
LogP1.65
Rot. Bonds6

About (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 3623942) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID3623942
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H23N3O5S/c1-13-6-7-15(19(24)27-12-17(23)16(11-20)14(2)21)10-18(13)28(25,26)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9,12,21H2,1-2H3
InChIKeySFVIJKBSZIEJFW-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 4832794
(4-amino-3-cyano-2-oxopent-3-enyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 3250459
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2348151
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 9291086
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8761576
[2-(N-ethylanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568523
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3307322
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 3623942) is (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is CC(N)=C(C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SFVIJKBSZIEJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13-6-7-15(19(24)27-12-17(23)16(11-20)14(2)21)10-18(13)28(25,26)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9,12,21H2,1-2H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 405.48 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3623942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).