(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate

C18H21N3O5S — CID 7761520

IUPAC(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H21N3O5S/c1-13(20)16(11-19)17(22)12-26-18(23)14-5-7-15(8-6-14)27(24,25)21-9-3-2-4-10-21/h5-8,16,20H,2-4,9-10,12H2,1H3/b20-13+
InChIKeyFWEWGYXYBLRNQK-DEDYPNTBSA-N
MW391.45 g/mol
LogP1.77
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate

(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 7761520) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
PubChem CID7761520
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H21N3O5S/c1-13(20)16(11-19)17(22)12-26-18(23)14-5-7-15(8-6-14)27(24,25)21-9-3-2-4-10-21/h5-8,16,20H,2-4,9-10,12H2,1H3/b20-13+
InChIKeyFWEWGYXYBLRNQK-DEDYPNTBSA-N
XLogP1.77
TPSA128.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
(3-cyano-4-imino-2-oxopentyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7853305
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7784775
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate (CID 7761520) is (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FWEWGYXYBLRNQK-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13(20)16(11-19)17(22)12-26-18(23)14-5-7-15(8-6-14)27(24,25)21-9-3-2-4-10-21/h5-8,16,20H,2-4,9-10,12H2,1H3/b20-13+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate?
(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 391.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7761520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).