4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide

C12H24N2O4S — CID 114815743

IUPAC4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
SMILESCOCCNS(=O)(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C12H24N2O4S/c1-18-9-7-13-19(16,17)14-8-6-12(15)5-3-2-4-11(12)10-14/h11,13,15H,2-10H2,1H3
InChIKeyZSUWCJUKBPXLGC-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.09
Rot. Bonds5

About 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide

4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide (PubChem CID 114815743) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide.

Molecular Properties

Compound Name4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
PubChem CID114815743
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
SMILESCOCCNS(=O)(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C12H24N2O4S/c1-18-9-7-13-19(16,17)14-8-6-12(15)5-3-2-4-11(12)10-14/h11,13,15H,2-10H2,1H3
InChIKeyZSUWCJUKBPXLGC-UHFFFAOYSA-N
XLogP0.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide with MolForge

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Related Compounds

(4aR,8aS)-N-(2-cyanoethyl)-4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
CID 124860987
(3S)-N-(2-methoxyethyl)-3-methylpiperidine-1-sulfonamide
CID 94063829
2-pyrrolidin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103999
3-(hydroxymethyl)-N-(2-methoxyethyl)pyrrolidine-1-sulfonamide
CID 114815642
(3S)-1-(2-methoxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 104978646
3-acetyl-N-(2-methoxyethyl)piperidine-1-sulfonamide
CID 114815332
N-(2-methoxyethyl)azetidine-1-sulfonamide
CID 164583733
N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
CID 81103069
2-piperazin-1-ylsulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115445
(3R)-N-(2-methoxyethyl)-3-methylpiperazine-1-sulfonamide
CID 104978727
3-ethyl-1-(2-methoxyethylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 114814580
3-(1-aminoethyl)-N-(2-methoxyethyl)pyrrolidine-1-sulfonamide
CID 114816244

Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The IUPAC name of 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide (CID 114815743) is 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide.
What is the SMILES notation for 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The canonical SMILES for 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide is COCCNS(=O)(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The InChIKey is ZSUWCJUKBPXLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-18-9-7-13-19(16,17)14-8-6-12(15)5-3-2-4-11(12)10-14/h11,13,15H,2-10H2,1H3.
What are the key properties of 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide has a molecular weight of 292.40 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-N-(2-methoxyethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide is sourced from PubChem (CID 114815743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).