(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate

C17H21N3O5S — CID 7578759

IUPAC(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H21N3O5S/c18-9-4-10-19-26(23,24)15-7-5-14(6-8-15)17(22)25-13-16(21)20-11-2-1-3-12-20/h5-8,19H,1-4,10-13H2
InChIKeyBDKNXRWZQVSXNF-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.05
Rot. Bonds7

About (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate

(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 7578759) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID7578759
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H21N3O5S/c18-9-4-10-19-26(23,24)15-7-5-14(6-8-15)17(22)25-13-16(21)20-11-2-1-3-12-20/h5-8,19H,1-4,10-13H2
InChIKeyBDKNXRWZQVSXNF-UHFFFAOYSA-N
XLogP1.05
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568392
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2550215
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
CID 41070240
[(E)-3-phenylprop-2-enyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509084
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate (CID 7578759) is (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate is N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCCCC2)cc1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is BDKNXRWZQVSXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c18-9-4-10-19-26(23,24)15-7-5-14(6-8-15)17(22)25-13-16(21)20-11-2-1-3-12-20/h5-8,19H,1-4,10-13H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate?
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 379.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 7578759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).