(1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate

C18H23BrN2O7S — CID 25162347

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br)C(=O)N1CCOCC1
InChIInChI=1S/C18H23BrN2O7S/c1-13(17(22)20-4-8-26-9-5-20)28-18(23)15-12-14(2-3-16(15)19)29(24,25)21-6-10-27-11-7-21/h2-3,12-13H,4-11H2,1H3
InChIKeyDQLFMNWNBHHKGI-UHFFFAOYSA-N
MW491.36 g/mol
LogP0.87
Rot. Bonds5

About (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 25162347) has the molecular formula C18H23BrN2O7S and a molecular weight of 491.36 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
PubChem CID25162347
Molecular FormulaC18H23BrN2O7S
Molecular Weight491.36 g/mol
Exact Mass490.04
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br)C(=O)N1CCOCC1
InChIInChI=1S/C18H23BrN2O7S/c1-13(17(22)20-4-8-26-9-5-20)28-18(23)15-12-14(2-3-16(15)19)29(24,25)21-6-10-27-11-7-21/h2-3,12-13H,4-11H2,1H3
InChIKeyDQLFMNWNBHHKGI-UHFFFAOYSA-N
XLogP0.87
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2587685
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3000094
[2-[Benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2357511
[2-(Cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2365138
[2-(Azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2382365
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 2550833
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3550053
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4395925
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4677989
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 24980250
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3291853

Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate (CID 25162347) is (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br)C(=O)N1CCOCC1.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DQLFMNWNBHHKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O7S/c1-13(17(22)20-4-8-26-9-5-20)28-18(23)15-12-14(2-3-16(15)19)29(24,25)21-6-10-27-11-7-21/h2-3,12-13H,4-11H2,1H3.
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 491.36 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 25162347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).