[2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C21H23BrN2O6S — CID 2357511

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23BrN2O6S/c1-23(14-16-5-3-2-4-6-16)20(25)15-30-21(26)17-7-8-18(22)19(13-17)31(27,28)24-9-11-29-12-10-24/h2-8,13H,9-12,14-15H2,1H3
InChIKeyGFLAAQLWPBDHGV-UHFFFAOYSA-N
MW511.39 g/mol
LogP2.29
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2357511) has the molecular formula C21H23BrN2O6S and a molecular weight of 511.39 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2357511
Molecular FormulaC21H23BrN2O6S
Molecular Weight511.39 g/mol
Exact Mass510.05
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H23BrN2O6S/c1-23(14-16-5-3-2-4-6-16)20(25)15-30-21(26)17-7-8-18(22)19(13-17)31(27,28)24-9-11-29-12-10-24/h2-8,13H,9-12,14-15H2,1H3
InChIKeyGFLAAQLWPBDHGV-UHFFFAOYSA-N
XLogP2.29
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2353494
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2362535
[2-(Benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2465012
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511040
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3000094
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4207765
(1-Morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 25162347
[2-(Benzylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2642205

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 2357511) is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GFLAAQLWPBDHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O6S/c1-23(14-16-5-3-2-4-6-16)20(25)15-30-21(26)17-7-8-18(22)19(13-17)31(27,28)24-9-11-29-12-10-24/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 511.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2357511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).