[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C19H20N2O5S — CID 4207765

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O5S/c1-20-27(24,25)17-8-4-7-15(11-17)19(23)26-13-18(22)21-10-9-14-5-2-3-6-16(14)12-21/h2-8,11,20H,9-10,12-13H2,1H3
InChIKeyMNODEUYRBSGJGG-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.34
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 4207765) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID4207765
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O5S/c1-20-27(24,25)17-8-4-7-15(11-17)19(23)26-13-18(22)21-10-9-14-5-2-3-6-16(14)12-21/h2-8,11,20H,9-10,12-13H2,1H3
InChIKeyMNODEUYRBSGJGG-UHFFFAOYSA-N
XLogP1.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 4207765) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is MNODEUYRBSGJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-20-27(24,25)17-8-4-7-15(11-17)19(23)26-13-18(22)21-10-9-14-5-2-3-6-16(14)12-21/h2-8,11,20H,9-10,12-13H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 388.45 g/mol, XLogP of 1.34, 5 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] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 4207765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).