[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C17H23N3O7S — CID 16528820

IUPAC[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIInChI=1S/C17H23N3O7S/c1-11-4-5-13(28(24,25)20-6-8-26-9-7-20)10-14(11)16(22)27-12(2)15(21)19-17(23)18-3/h4-5,10,12H,6-9H2,1-3H3,(H2,18,19,21,23)
InChIKeyLXPODVAPTXQCPU-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.02
Rot. Bonds5

About [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 16528820) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID16528820
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIInChI=1S/C17H23N3O7S/c1-11-4-5-13(28(24,25)20-6-8-26-9-7-20)10-14(11)16(22)27-12(2)15(21)19-17(23)18-3/h4-5,10,12H,6-9H2,1-3H3,(H2,18,19,21,23)
InChIKeyLXPODVAPTXQCPU-UHFFFAOYSA-N
XLogP0.02
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 3646938
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 16527062
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 40613858
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528832
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316125
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535106
[(2S)-1-anilino-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573922
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573802
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8991866
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5012699
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276

Frequently Asked Questions

What is the IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 16528820) is [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is CNC(=O)NC(=O)C(C)OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C.
What is the InChIKey of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LXPODVAPTXQCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S/c1-11-4-5-13(28(24,25)20-6-8-26-9-7-20)10-14(11)16(22)27-12(2)15(21)19-17(23)18-3/h4-5,10,12H,6-9H2,1-3H3,(H2,18,19,21,23).
What are the key properties of [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 413.45 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16528820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).