[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

C16H21N3O5S — CID 8632755

IUPAC[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCC(C)N(C)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C16H21N3O5S/c1-12(2)19(3)15(20)11-24-16(21)13-5-7-14(8-6-13)25(22,23)18-10-4-9-17/h5-8,12,18H,4,10-11H2,1-3H3
InChIKeyKGNMDAMJIJUWKP-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.90
Rot. Bonds8

About [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 8632755) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID8632755
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCC(C)N(C)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C16H21N3O5S/c1-12(2)19(3)15(20)11-24-16(21)13-5-7-14(8-6-13)25(22,23)18-10-4-9-17/h5-8,12,18H,4,10-11H2,1-3H3
InChIKeyKGNMDAMJIJUWKP-UHFFFAOYSA-N
XLogP0.90
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632761
(2-oxo-2-piperidin-1-ylethyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7578759
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256
[2-(2,5-diethylphenyl)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 55378975
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55401511
cyclohexylmethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490670

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 8632755) is [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is CC(C)N(C)C(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is KGNMDAMJIJUWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-12(2)19(3)15(20)11-24-16(21)13-5-7-14(8-6-13)25(22,23)18-10-4-9-17/h5-8,12,18H,4,10-11H2,1-3H3.
What are the key properties of [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 367.43 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 8632755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).