N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C21H33N3O2S — CID 109442723

IUPACN'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CC2CCCCC2C1
InChIInChI=1S/C21H33N3O2S/c1-2-22-21(24-15-19-11-6-7-12-20(19)16-24)23-13-8-14-27(25,26)17-18-9-4-3-5-10-18/h3-5,9-10,19-20H,2,6-8,11-17H2,1H3,(H,22,23)
InChIKeyPTFJSFBCKSXUOX-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.08
Rot. Bonds7

About N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442723) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442723
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC NameN'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CC2CCCCC2C1
InChIInChI=1S/C21H33N3O2S/c1-2-22-21(24-15-19-11-6-7-12-20(19)16-24)23-13-8-14-27(25,26)17-18-9-4-3-5-10-18/h3-5,9-10,19-20H,2,6-8,11-17H2,1H3,(H,22,23)
InChIKeyPTFJSFBCKSXUOX-UHFFFAOYSA-N
XLogP3.08
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide 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-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956201
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442287
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444286
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
N-ethyl-N'-(2-pyridin-3-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444298
N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441936
N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109441838
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444055

Frequently Asked Questions

What is the IUPAC name of N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442723) is N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CC2CCCCC2C1.
What is the InChIKey of N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is PTFJSFBCKSXUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-2-22-21(24-15-19-11-6-7-12-20(19)16-24)23-13-8-14-27(25,26)17-18-9-4-3-5-10-18/h3-5,9-10,19-20H,2,6-8,11-17H2,1H3,(H,22,23).
What are the key properties of N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 391.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).