[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C16H16BrN3O7S — CID 16596227

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccon1
InChIInChI=1S/C16H16BrN3O7S/c17-12-2-1-11(9-13(12)28(23,24)20-4-7-25-8-5-20)16(22)26-10-15(21)18-14-3-6-27-19-14/h1-3,6,9H,4-5,7-8,10H2,(H,18,19,21)
InChIKeyXMVFZZUBKHTAIY-UHFFFAOYSA-N
MW474.29 g/mol
LogP1.25
Rot. Bonds6

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16596227) has the molecular formula C16H16BrN3O7S and a molecular weight of 474.29 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16596227
Molecular FormulaC16H16BrN3O7S
Molecular Weight474.29 g/mol
Exact Mass472.99
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccon1
InChIInChI=1S/C16H16BrN3O7S/c17-12-2-1-11(9-13(12)28(23,24)20-4-7-25-8-5-20)16(22)26-10-15(21)18-14-3-6-27-19-14/h1-3,6,9H,4-5,7-8,10H2,(H,18,19,21)
InChIKeyXMVFZZUBKHTAIY-UHFFFAOYSA-N
XLogP1.25
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 23851542
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16592158
(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 574006
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 5016661
4-bromo-3-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 39954292
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
(4-nitrophenyl)methyl 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2706700
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
[2-(3-ethylanilino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42971588
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521443

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 16596227) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is XMVFZZUBKHTAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O7S/c17-12-2-1-11(9-13(12)28(23,24)20-4-7-25-8-5-20)16(22)26-10-15(21)18-14-3-6-27-19-14/h1-3,6,9H,4-5,7-8,10H2,(H,18,19,21).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 474.29 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16596227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).