[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C16H23BrN2O5S — CID 2498065

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H23BrN2O5S/c1-10(2)19-25(22,23)11-6-7-13(17)12(8-11)15(21)24-9-14(20)18-16(3,4)5/h6-8,10,19H,9H2,1-5H3,(H,18,20)
InChIKeyQTGQSDYJABALNR-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.21
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2498065) has the molecular formula C16H23BrN2O5S and a molecular weight of 435.34 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2498065
Molecular FormulaC16H23BrN2O5S
Molecular Weight435.34 g/mol
Exact Mass434.05
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H23BrN2O5S/c1-10(2)19-25(22,23)11-6-7-13(17)12(8-11)15(21)24-9-14(20)18-16(3,4)5/h6-8,10,19H,9H2,1-5H3,(H,18,20)
InChIKeyQTGQSDYJABALNR-UHFFFAOYSA-N
XLogP2.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
(4-bromophenyl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498167
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2706284
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498236
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 4882718
N-tert-butyl-2-chloro-5-(propan-2-ylsulfamoyl)benzamide
CID 51285596
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2498065) is [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)NC(C)(C)C)c1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is QTGQSDYJABALNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O5S/c1-10(2)19-25(22,23)11-6-7-13(17)12(8-11)15(21)24-9-14(20)18-16(3,4)5/h6-8,10,19H,9H2,1-5H3,(H,18,20).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 435.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2498065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).