[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

C16H19N3O6S — CID 16527550

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESN#CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H19N3O6S/c17-6-1-7-18-15(20)12-25-16(21)13-2-4-14(5-3-13)26(22,23)19-8-10-24-11-9-19/h2-5H,1,7-12H2,(H,18,20)
InChIKeyAIPLLDLMMDAZRE-UHFFFAOYSA-N
MW381.41 g/mol
LogP-0.11
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 16527550) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID16527550
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESN#CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H19N3O6S/c17-6-1-7-18-15(20)12-25-16(21)13-2-4-14(5-3-13)26(22,23)19-8-10-24-11-9-19/h2-5H,1,7-12H2,(H,18,20)
InChIKeyAIPLLDLMMDAZRE-UHFFFAOYSA-N
XLogP-0.11
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate 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-(2-phenylethylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314397
[2-(2-methylpropylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4843377
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7918875
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705256
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902125
[2-(4-iodoanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2353513
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555461
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
[2-oxo-2-(propylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699376
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527597
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (CID 16527550) is [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is N#CCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is AIPLLDLMMDAZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c17-6-1-7-18-15(20)12-25-16(21)13-2-4-14(5-3-13)26(22,23)19-8-10-24-11-9-19/h2-5H,1,7-12H2,(H,18,20).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 381.41 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16527550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).