[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C16H19BrN2O6S — CID 2365138

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1
InChIInChI=1S/C16H19BrN2O6S/c17-13-4-1-11(16(21)25-10-15(20)18-12-2-3-12)9-14(13)26(22,23)19-5-7-24-8-6-19/h1,4,9,12H,2-3,5-8,10H2,(H,18,20)
InChIKeySDRANBVKDQHYNJ-UHFFFAOYSA-N
MW447.31 g/mol
LogP0.91
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2365138) has the molecular formula C16H19BrN2O6S and a molecular weight of 447.31 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2365138
Molecular FormulaC16H19BrN2O6S
Molecular Weight447.31 g/mol
Exact Mass446.01
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1
InChIInChI=1S/C16H19BrN2O6S/c17-13-4-1-11(16(21)25-10-15(20)18-12-2-3-12)9-14(13)26(22,23)19-5-7-24-8-6-19/h1,4,9,12H,2-3,5-8,10H2,(H,18,20)
InChIKeySDRANBVKDQHYNJ-UHFFFAOYSA-N
XLogP0.91
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2417632
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3000094
[2-(Cyclohexylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3302367
[2-(Cyclopropylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854139
[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-(Cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2099350
[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-(Azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2382365

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 2365138) is [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is SDRANBVKDQHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O6S/c17-13-4-1-11(16(21)25-10-15(20)18-12-2-3-12)9-14(13)26(22,23)19-5-7-24-8-6-19/h1,4,9,12H,2-3,5-8,10H2,(H,18,20).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 447.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2365138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).