N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide

C19H28N2O3S — CID 9295871

IUPACN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C19H28N2O3S/c1-15-6-8-18(9-7-15)25(23,24)20-12-10-19(22)21-13-11-16-4-2-3-5-17(16)14-21/h6-9,16-17,20H,2-5,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyJNPIGQSMIXUPAU-DLBZAZTESA-N
MW364.51 g/mol
LogP2.70
Rot. Bonds5

About N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide

N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 9295871) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID9295871
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C19H28N2O3S/c1-15-6-8-18(9-7-15)25(23,24)20-12-10-19(22)21-13-11-16-4-2-3-5-17(16)14-21/h6-9,16-17,20H,2-5,10-14H2,1H3/t16-,17+/m0/s1
InChIKeyJNPIGQSMIXUPAU-DLBZAZTESA-N
XLogP2.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 9294726
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
N-[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 9294843
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120818811
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442601
4-methyl-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzenesulfonamide
CID 3160566
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
1-[3-[(4-nitrophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119355051
N-[3-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 99815559
N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 2537450
4-tert-butyl-N-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119492656

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide (CID 9295871) is N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is JNPIGQSMIXUPAU-DLBZAZTESA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-15-6-8-18(9-7-15)25(23,24)20-12-10-19(22)21-13-11-16-4-2-3-5-17(16)14-21/h6-9,16-17,20H,2-5,10-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 364.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9295871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).