[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

C15H17ClN2O5S — CID 8575596

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)N(C)CCC#N
InChIInChI=1S/C15H17ClN2O5S/c1-10(14(19)18(2)8-4-7-17)23-15(20)12-9-11(24(3,21)22)5-6-13(12)16/h5-6,9-10H,4,8H2,1-3H3/t10-/m1/s1
InChIKeyDBYPIJDIJVRIHY-SNVBAGLBSA-N
MW372.83 g/mol
LogP1.66
Rot. Bonds6

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 8575596) has the molecular formula C15H17ClN2O5S and a molecular weight of 372.83 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID8575596
Molecular FormulaC15H17ClN2O5S
Molecular Weight372.83 g/mol
Exact Mass372.05
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)N(C)CCC#N
InChIInChI=1S/C15H17ClN2O5S/c1-10(14(19)18(2)8-4-7-17)23-15(20)12-9-11(24(3,21)22)5-6-13(12)16/h5-6,9-10H,4,8H2,1-3H3/t10-/m1/s1
InChIKeyDBYPIJDIJVRIHY-SNVBAGLBSA-N
XLogP1.66
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 9383346
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-bromo-2-chlorophenoxy)acetate
CID 8957650
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978281
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502868
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7725973
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8951363

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate (CID 8575596) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is C[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)N(C)CCC#N.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is DBYPIJDIJVRIHY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17ClN2O5S/c1-10(14(19)18(2)8-4-7-17)23-15(20)12-9-11(24(3,21)22)5-6-13(12)16/h5-6,9-10H,4,8H2,1-3H3/t10-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 372.83 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 8575596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).