[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C18H23BrN2O7S — CID 3000094

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NCC1CCCO1
InChIInChI=1S/C18H23BrN2O7S/c19-15-4-3-13(10-16(15)29(24,25)21-5-8-26-9-6-21)18(23)28-12-17(22)20-11-14-2-1-7-27-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,22)
InChIKeyZFGOGUPUPMLQDQ-UHFFFAOYSA-N
MW491.36 g/mol
LogP0.92
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3000094) has the molecular formula C18H23BrN2O7S and a molecular weight of 491.36 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3000094
Molecular FormulaC18H23BrN2O7S
Molecular Weight491.36 g/mol
Exact Mass490.04
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NCC1CCCO1
InChIInChI=1S/C18H23BrN2O7S/c19-15-4-3-13(10-16(15)29(24,25)21-5-8-26-9-6-21)18(23)28-12-17(22)20-11-14-2-1-7-27-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,22)
InChIKeyZFGOGUPUPMLQDQ-UHFFFAOYSA-N
XLogP0.92
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3427424
4-bromo-3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 4281658
Methyl 2-[4-(oxolan-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 24982231
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 25102392
(1-Morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 25162347
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2346628
[2-[Benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2357511
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2361532
[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-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3550053

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 3000094) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZFGOGUPUPMLQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O7S/c19-15-4-3-13(10-16(15)29(24,25)21-5-8-26-9-6-21)18(23)28-12-17(22)20-11-14-2-1-7-27-14/h3-4,10,14H,1-2,5-9,11-12H2,(H,20,22).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 491.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3000094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).