[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate

C14H16N2O5S — CID 2508494

IUPAC[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](C#N)OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C14H16N2O5S/c1-11(10-15)21-14(17)12-3-2-4-13(9-12)22(18,19)16-5-7-20-8-6-16/h2-4,9,11H,5-8H2,1H3/t11-/m1/s1
InChIKeyCMNKPRNGRVBSHK-LLVKDONJSA-N
MW324.36 g/mol
LogP0.78
Rot. Bonds4

About [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate

[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2508494) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2508494
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H](C#N)OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C14H16N2O5S/c1-11(10-15)21-14(17)12-3-2-4-13(9-12)22(18,19)16-5-7-20-8-6-16/h2-4,9,11H,5-8H2,1H3/t11-/m1/s1
InChIKeyCMNKPRNGRVBSHK-LLVKDONJSA-N
XLogP0.78
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-cyanoethyl] 3-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

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313585
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 5029148
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829715
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 2508494) is [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate is C[C@H](C#N)OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CMNKPRNGRVBSHK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-11(10-15)21-14(17)12-3-2-4-13(9-12)22(18,19)16-5-7-20-8-6-16/h2-4,9,11H,5-8H2,1H3/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate?
[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 324.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2508494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).