[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C19H28N2O6S — CID 16525930

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C19H28N2O6S/c1-13(2)9-20-18(22)12-26-19(23)16-6-5-7-17(8-16)28(24,25)21-10-14(3)27-15(4)11-21/h5-8,13-15H,9-12H2,1-4H3,(H,20,22)
InChIKeyZYGJCRCHCDGMLG-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.41
Rot. Bonds7

About [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 16525930) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID16525930
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C19H28N2O6S/c1-13(2)9-20-18(22)12-26-19(23)16-6-5-7-17(8-16)28(24,25)21-10-14(3)27-15(4)11-21/h5-8,13-15H,9-12H2,1-4H3,(H,20,22)
InChIKeyZYGJCRCHCDGMLG-UHFFFAOYSA-N
XLogP1.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55314387
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25426326
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42984343
[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23935542
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 16525930) is [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is ZYGJCRCHCDGMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-13(2)9-20-18(22)12-26-19(23)16-6-5-7-17(8-16)28(24,25)21-10-14(3)27-15(4)11-21/h5-8,13-15H,9-12H2,1-4H3,(H,20,22).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 412.51 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 16525930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).