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

C19H28N2O6S — CID 8661075

IUPAC[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C19H28N2O6S/c1-4-5-9-20-18(22)13-26-19(23)16-7-6-8-17(10-16)28(24,25)21-11-14(2)27-15(3)12-21/h6-8,10,14-15H,4-5,9,11-13H2,1-3H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyWDSAYJVYTFBMEJ-GJZGRUSLSA-N
MW412.51 g/mol
LogP1.56
Rot. Bonds8

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

[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 8661075) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID8661075
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C19H28N2O6S/c1-4-5-9-20-18(22)13-26-19(23)16-7-6-8-17(10-16)28(24,25)21-11-14(2)27-15(3)12-21/h6-8,10,14-15H,4-5,9,11-13H2,1-3H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyWDSAYJVYTFBMEJ-GJZGRUSLSA-N
XLogP1.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081458
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-oxo-2-(propylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699376
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25426326
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55314387
(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 8661075) is [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is CCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is WDSAYJVYTFBMEJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-4-5-9-20-18(22)13-26-19(23)16-7-6-8-17(10-16)28(24,25)21-11-14(2)27-15(3)12-21/h6-8,10,14-15H,4-5,9,11-13H2,1-3H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 412.51 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 8661075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).