[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate

C17H20N2O5S — CID 8857232

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C17H20N2O5S/c1-3-25(22,23)14-7-5-4-6-13(14)16(21)24-10-15(20)19-17(2,11-18)12-8-9-12/h4-7,12H,3,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyJMJJXEBYJLMBJJ-KRWDZBQOSA-N
MW364.42 g/mol
LogP1.45
Rot. Bonds7

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8857232) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8857232
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C17H20N2O5S/c1-3-25(22,23)14-7-5-4-6-13(14)16(21)24-10-15(20)19-17(2,11-18)12-8-9-12/h4-7,12H,3,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyJMJJXEBYJLMBJJ-KRWDZBQOSA-N
XLogP1.45
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7439534
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975098
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 9139731
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611242
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7541439
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 9108875
2-(2-acetylphenoxy)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859288

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8857232) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)N[C@@](C)(C#N)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is JMJJXEBYJLMBJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-25(22,23)14-7-5-4-6-13(14)16(21)24-10-15(20)19-17(2,11-18)12-8-9-12/h4-7,12H,3,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 364.42 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8857232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).