N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide

C18H26N2O5S — CID 7011417

IUPACN-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O5S/c1-25-15-5-7-16(8-6-15)26(23,24)19-12-17(21)20-11-10-18(22)9-3-2-4-14(18)13-20/h5-8,14,19,22H,2-4,9-13H2,1H3/t14-,18+/m0/s1
InChIKeyNGCWPYWEWNTCEI-KBXCAEBGSA-N
MW382.48 g/mol
LogP1.13
Rot. Bonds5

About N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide

N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide (PubChem CID 7011417) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
PubChem CID7011417
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O5S/c1-25-15-5-7-16(8-6-15)26(23,24)19-12-17(21)20-11-10-18(22)9-3-2-4-14(18)13-20/h5-8,14,19,22H,2-4,9-13H2,1H3/t14-,18+/m0/s1
InChIKeyNGCWPYWEWNTCEI-KBXCAEBGSA-N
XLogP1.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 112995571
N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 97265341
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 41010727
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-(2,5-dimethylpyrrol-1-yl)butan-1-one
CID 110208111
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-aminoacetamide
CID 81103155
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-(2,5-dimethylpyrrol-1-yl)hexan-1-one
CID 125427639
2-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 95395468
(3R)-1-[3-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-3-carboxylic acid
CID 94830904
4-methoxy-N-[[(3R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 26333357

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide (CID 7011417) is N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)cc1.
What is the InChIKey of N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
The InChIKey is NGCWPYWEWNTCEI-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-25-15-5-7-16(8-6-15)26(23,24)19-12-17(21)20-11-10-18(22)9-3-2-4-14(18)13-20/h5-8,14,19,22H,2-4,9-13H2,1H3/t14-,18+/m0/s1.
What are the key properties of N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide has a molecular weight of 382.48 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 7011417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).