(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate

C20H19N3O5S — CID 7647881

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H19N3O5S/c1-14(22)18(11-21)19(24)13-28-20(25)16-8-5-9-17(10-16)29(26,27)23-12-15-6-3-2-4-7-15/h2-10,18,22-23H,12-13H2,1H3/b22-14+
InChIKeyLIMUQLWWKODKTP-HYARGMPZSA-N
MW413.46 g/mol
LogP2.07
Rot. Bonds9

About (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate

(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate (PubChem CID 7647881) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
PubChem CID7647881
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H19N3O5S/c1-14(22)18(11-21)19(24)13-28-20(25)16-8-5-9-17(10-16)29(26,27)23-12-15-6-3-2-4-7-15/h2-10,18,22-23H,12-13H2,1H3/b22-14+
InChIKeyLIMUQLWWKODKTP-HYARGMPZSA-N
XLogP2.07
TPSA137.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
CID 7542521
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520942
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2390317
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate (CID 7647881) is (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate?
The InChIKey is LIMUQLWWKODKTP-HYARGMPZSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-14(22)18(11-21)19(24)13-28-20(25)16-8-5-9-17(10-16)29(26,27)23-12-15-6-3-2-4-7-15/h2-10,18,22-23H,12-13H2,1H3/b22-14+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate?
(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 7647881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).