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

C16H16N4O5S — CID 7490614

IUPAC(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C16H16N4O5S/c1-11(19)14(9-18)15(21)10-25-16(22)12-3-5-13(6-4-12)26(23,24)20-8-2-7-17/h3-6,14,19-20H,2,8,10H2,1H3/b19-11+
InChIKeyFSEVCTBOOJSHSH-YBFXNURJSA-N
MW376.39 g/mol
LogP0.78
Rot. Bonds9

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

(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 7490614) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID7490614
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C16H16N4O5S/c1-11(19)14(9-18)15(21)10-25-16(22)12-3-5-13(6-4-12)26(23,24)20-8-2-7-17/h3-6,14,19-20H,2,8,10H2,1H3/b19-11+
InChIKeyFSEVCTBOOJSHSH-YBFXNURJSA-N
XLogP0.78
TPSA160.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
CID 7761520
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
CID 7647881
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378975
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632761

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate (CID 7490614) is (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is FSEVCTBOOJSHSH-YBFXNURJSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-11(19)14(9-18)15(21)10-25-16(22)12-3-5-13(6-4-12)26(23,24)20-8-2-7-17/h3-6,14,19-20H,2,8,10H2,1H3/b19-11+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate?
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 376.39 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 7490614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).