4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide

C18H26N2O3S — CID 8803174

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O3S/c1-19(2)24(22,23)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h7-10,14,16H,3-6,11-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyKACHGGLKRYGPNR-ZBFHGGJFSA-N
MW350.48 g/mol
LogP2.59
Rot. Bonds3

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 8803174) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID8803174
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O3S/c1-19(2)24(22,23)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h7-10,14,16H,3-6,11-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyKACHGGLKRYGPNR-ZBFHGGJFSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
4-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 121197435
4-(4-cyclopentylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 113073023
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8803149
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 9164303
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 9295967
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017772

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 8803174) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KACHGGLKRYGPNR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-19(2)24(22,23)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h7-10,14,16H,3-6,11-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 350.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 8803174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).