[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C20H23BrN2O5S — CID 2498205

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C20H23BrN2O5S/c1-14(2)22-29(26,27)16-9-10-18(21)17(11-16)20(25)28-13-19(24)23(3)12-15-7-5-4-6-8-15/h4-11,14,22H,12-13H2,1-3H3
InChIKeyFOBHEVDWTCJJOR-UHFFFAOYSA-N
MW483.38 g/mol
LogP2.95
Rot. Bonds8

About [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2498205) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2498205
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C20H23BrN2O5S/c1-14(2)22-29(26,27)16-9-10-18(21)17(11-16)20(25)28-13-19(24)23(3)12-15-7-5-4-6-8-15/h4-11,14,22H,12-13H2,1-3H3
InChIKeyFOBHEVDWTCJJOR-UHFFFAOYSA-N
XLogP2.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498236
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404716
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511993
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55373203
[2-(dimethylamino)-2-oxoethyl] 2-bromo-5-(dimethylsulfamoyl)benzoate
CID 7973169

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2498205) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is FOBHEVDWTCJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-14(2)22-29(26,27)16-9-10-18(21)17(11-16)20(25)28-13-19(24)23(3)12-15-7-5-4-6-8-15/h4-11,14,22H,12-13H2,1-3H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 483.38 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2498205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).