[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

C16H20N2O5S — CID 9307971

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C16H20N2O5S/c1-4-24(21,22)14-9-6-5-8-13(14)16(20)23-12(2)15(19)18(3)11-7-10-17/h5-6,8-9,12H,4,7,11H2,1-3H3/t12-/m0/s1
InChIKeyHHRKCCNXQGQQDD-LBPRGKRZSA-N
MW352.41 g/mol
LogP1.40
Rot. Bonds7

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (PubChem CID 9307971) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
PubChem CID9307971
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)N(C)CCC#N
InChIInChI=1S/C16H20N2O5S/c1-4-24(21,22)14-9-6-5-8-13(14)16(20)23-12(2)15(19)18(3)11-7-10-17/h5-6,8-9,12H,4,7,11H2,1-3H3/t12-/m0/s1
InChIKeyHHRKCCNXQGQQDD-LBPRGKRZSA-N
XLogP1.40
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307902
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 8575596
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135777679
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 9383346
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8985144
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
CID 8625789
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8856873
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953299
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate (CID 9307971) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)O[C@@H](C)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
The InChIKey is HHRKCCNXQGQQDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-4-24(21,22)14-9-6-5-8-13(14)16(20)23-12(2)15(19)18(3)11-7-10-17/h5-6,8-9,12H,4,7,11H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate has a molecular weight of 352.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 9307971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).