[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C20H28N2O5S — CID 9017772

IUPAC[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C20H28N2O5S/c1-21(2)28(25,26)18-9-5-8-16(12-18)20(24)27-14-19(23)22-11-10-15-6-3-4-7-17(15)13-22/h5,8-9,12,15,17H,3-4,6-7,10-11,13-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyDCJIIJOHRDJLHB-DOTOQJQBSA-N
MW408.52 g/mol
LogP2.13
Rot. Bonds5

About [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 9017772) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID9017772
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C20H28N2O5S/c1-21(2)28(25,26)18-9-5-8-16(12-18)20(24)27-14-19(23)22-11-10-15-6-3-4-7-17(15)13-22/h5,8-9,12,15,17H,3-4,6-7,10-11,13-14H2,1-2H3/t15-,17+/m0/s1
InChIKeyDCJIIJOHRDJLHB-DOTOQJQBSA-N
XLogP2.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017769
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960735
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 11930617
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 55371209
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 4803894
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 25379223
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768004

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 9017772) is [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is DCJIIJOHRDJLHB-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-21(2)28(25,26)18-9-5-8-16(12-18)20(24)27-14-19(23)22-11-10-15-6-3-4-7-17(15)13-22/h5,8-9,12,15,17H,3-4,6-7,10-11,13-14H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 408.52 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 9017772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).