[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C21H23BrN2O5S — CID 2498236

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23BrN2O5S/c1-14(2)23-30(27,28)17-7-8-19(22)18(11-17)21(26)29-13-20(25)24-10-9-15-5-3-4-6-16(15)12-24/h3-8,11,14,23H,9-10,12-13H2,1-2H3
InChIKeySECGXNAUFDYXDH-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.88
Rot. Bonds6

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 2498236) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID2498236
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H23BrN2O5S/c1-14(2)23-30(27,28)17-7-8-19(22)18(11-17)21(26)29-13-20(25)24-10-9-15-5-3-4-6-16(15)12-24/h3-8,11,14,23H,9-10,12-13H2,1-2H3
InChIKeySECGXNAUFDYXDH-UHFFFAOYSA-N
XLogP2.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498065
methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498205
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803650
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505047
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2676679
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-ethylbenzenesulfonamide
CID 110347703

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 2498236) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is SECGXNAUFDYXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-14(2)23-30(27,28)17-7-8-19(22)18(11-17)21(26)29-13-20(25)24-10-9-15-5-3-4-6-16(15)12-24/h3-8,11,14,23H,9-10,12-13H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 495.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 2498236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).