N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide

C14H28N2O3S — CID 81103069

IUPACN-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H28N2O3S/c1-3-4-10-15(2)20(18,19)16-11-9-14(17)8-6-5-7-13(14)12-16/h13,17H,3-12H2,1-2H3
InChIKeyWWWRLQBYLJBIBR-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.59
Rot. Bonds5

About N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide

N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide (PubChem CID 81103069) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
PubChem CID81103069
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC NameN-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H28N2O3S/c1-3-4-10-15(2)20(18,19)16-11-9-14(17)8-6-5-7-13(14)12-16/h13,17H,3-12H2,1-2H3
InChIKeyWWWRLQBYLJBIBR-UHFFFAOYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The IUPAC name of N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide (CID 81103069) is N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide.
What is the SMILES notation for N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The canonical SMILES for N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide is CCCCN(C)S(=O)(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
The InChIKey is WWWRLQBYLJBIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-3-4-10-15(2)20(18,19)16-11-9-14(17)8-6-5-7-13(14)12-16/h13,17H,3-12H2,1-2H3.
What are the key properties of N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide?
N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide has a molecular weight of 304.46 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4a-hydroxy-N-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-sulfonamide is sourced from PubChem (CID 81103069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).