[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

C22H24N2O5S — CID 55378975

IUPAC[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1
InChIInChI=1S/C22H24N2O5S/c1-3-16-6-7-17(4-2)20(14-16)21(25)15-29-22(26)18-8-10-19(11-9-18)30(27,28)24-13-5-12-23/h6-11,14,24H,3-5,13,15H2,1-2H3
InChIKeySOOMHUSFBGGKKZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.04
Rot. Bonds10

About [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 55378975) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID55378975
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1
InChIInChI=1S/C22H24N2O5S/c1-3-16-6-7-17(4-2)20(14-16)21(25)15-29-22(26)18-8-10-19(11-9-18)30(27,28)24-13-5-12-23/h6-11,14,24H,3-5,13,15H2,1-2H3
InChIKeySOOMHUSFBGGKKZ-UHFFFAOYSA-N
XLogP3.04
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.04
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-(2,5-diethylphenyl)-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55311586
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
[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
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670
[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 [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 55378975) is [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is CCc1ccc(CC)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1.
What is the InChIKey of [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is SOOMHUSFBGGKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-16-6-7-17(4-2)20(14-16)21(25)15-29-22(26)18-8-10-19(11-9-18)30(27,28)24-13-5-12-23/h6-11,14,24H,3-5,13,15H2,1-2H3.
What are the key properties of [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 428.51 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 55378975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).