[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

C16H21BrN2O6S — CID 55322802

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCC1CN(C(=O)C(C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)CC(C)O1
InChIInChI=1S/C16H21BrN2O6S/c1-9-7-19(8-10(2)24-9)15(20)11(3)25-16(21)13-6-12(26(18,22)23)4-5-14(13)17/h4-6,9-11H,7-8H2,1-3H3,(H2,18,22,23)
InChIKeyDMWLZHLGKJYQTJ-UHFFFAOYSA-N
MW449.32 g/mol
LogP1.28
Rot. Bonds4

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (PubChem CID 55322802) has the molecular formula C16H21BrN2O6S and a molecular weight of 449.32 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
PubChem CID55322802
Molecular FormulaC16H21BrN2O6S
Molecular Weight449.32 g/mol
Exact Mass448.03
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
SMILESCC1CN(C(=O)C(C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)CC(C)O1
InChIInChI=1S/C16H21BrN2O6S/c1-9-7-19(8-10(2)24-9)15(20)11(3)25-16(21)13-6-12(26(18,22)23)4-5-14(13)17/h4-6,9-11H,7-8H2,1-3H3,(H2,18,22,23)
InChIKeyDMWLZHLGKJYQTJ-UHFFFAOYSA-N
XLogP1.28
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate with MolForge

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Related Compounds

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55643911
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316125
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790142
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318389
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 55319792
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 55316324
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638497
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 8638501
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8943038
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518493

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate (CID 55322802) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is CC1CN(C(=O)C(C)OC(=O)c2cc(S(N)(=O)=O)ccc2Br)CC(C)O1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
The InChIKey is DMWLZHLGKJYQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O6S/c1-9-7-19(8-10(2)24-9)15(20)11(3)25-16(21)13-6-12(26(18,22)23)4-5-14(13)17/h4-6,9-11H,7-8H2,1-3H3,(H2,18,22,23).
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate has a molecular weight of 449.32 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 55322802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).