(4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide

C13H27N3O2S — CID 102726076

IUPAC(4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
SMILESCN(CCCN)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H27N3O2S/c1-15(10-5-9-14)19(17,18)16-11-4-7-12-6-2-3-8-13(12)16/h12-13H,2-11,14H2,1H3/t12-,13-/m1/s1
InChIKeyJPYBACOZPXFJCS-CHWSQXEVSA-N
MW289.44 g/mol
LogP1.17
Rot. Bonds5

About (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide

(4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide (PubChem CID 102726076) has the molecular formula C13H27N3O2S and a molecular weight of 289.44 g/mol. Its IUPAC name is (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide.

Molecular Properties

Compound Name(4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
PubChem CID102726076
Molecular FormulaC13H27N3O2S
Molecular Weight289.44 g/mol
Exact Mass289.18
IUPAC Name(4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
SMILESCN(CCCN)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C13H27N3O2S/c1-15(10-5-9-14)19(17,18)16-11-4-7-12-6-2-3-8-13(12)16/h12-13H,2-11,14H2,1H3/t12-,13-/m1/s1
InChIKeyJPYBACOZPXFJCS-CHWSQXEVSA-N
XLogP1.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-2-(hydroxymethyl)-N-methylazepane-1-sulfonamide
CID 116634407
1-[3-aminopropyl(methyl)sulfamoyl]-N-methylpyrrolidine-2-carboxamide
CID 54986272
N-(3-aminopropyl)-N-methylpiperidine-1-sulfonamide
CID 28783231
N-cyclohexyl-2-cyclopentyl-N-methylpyrrolidine-1-sulfonamide
CID 71889779
(4aS,8aR)-N-cycloheptyl-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide
CID 100901387
N-(3-aminopropyl)-N-methyl-4-methylsulfanylazepane-1-sulfonamide
CID 114238612
N-(3-aminopropyl)-3-(hydroxymethyl)-N-methylpiperidine-1-sulfonamide
CID 54951889
N-(3-aminopropyl)-N-methyl-4-propan-2-ylpiperidine-1-sulfonamide
CID 103495211
N-(3-aminopropyl)-N-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonamide
CID 79932436
N-(3-aminopropyl)-4-(cyclopropylmethyl)-N-methylpiperazine-1-sulfonamide
CID 61456581
N-(3-aminopropyl)-N-methyl-8-azaspiro[4.5]decane-8-sulfonamide
CID 63159100
N-butyl-N,2-dimethylpiperidine-1-sulfonamide
CID 128927637

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
The IUPAC name of (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide (CID 102726076) is (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide.
What is the SMILES notation for (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
The canonical SMILES for (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide is CN(CCCN)S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
The InChIKey is JPYBACOZPXFJCS-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-15(10-5-9-14)19(17,18)16-11-4-7-12-6-2-3-8-13(12)16/h12-13H,2-11,14H2,1H3/t12-,13-/m1/s1.
What are the key properties of (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide?
(4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide has a molecular weight of 289.44 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-(3-aminopropyl)-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-sulfonamide is sourced from PubChem (CID 102726076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).