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

C20H32N4O2S — CID 109442287

IUPACN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CC2CCCCC2C1
InChIInChI=1S/C20H32N4O2S/c1-2-21-20(24-15-18-10-6-7-11-19(18)16-24)22-12-13-27(25,26)23-14-17-8-4-3-5-9-17/h3-5,8-9,18-19,23H,2,6-7,10-16H2,1H3,(H,21,22)
InChIKeyYVJKYMFIFCZHHT-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.19
Rot. Bonds7

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

N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109442287) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109442287
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC NameN'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CC2CCCCC2C1
InChIInChI=1S/C20H32N4O2S/c1-2-21-20(24-15-18-10-6-7-11-19(18)16-24)22-12-13-27(25,26)23-14-17-8-4-3-5-9-17/h3-5,8-9,18-19,23H,2,6-7,10-16H2,1H3,(H,21,22)
InChIKeyYVJKYMFIFCZHHT-UHFFFAOYSA-N
XLogP2.19
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(benzylsulfamoyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955715
N'-(3-benzylsulfonylpropyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442723
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426149
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747466
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205568
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167881
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
2-[2-(benzylsulfamoyl)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988397
N'-[2-(benzylsulfamoyl)ethyl]-N-phenylpiperidine-1-carboximidamide
CID 111062413
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109442287) is N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCS(=O)(=O)NCc1ccccc1)N1CC2CCCCC2C1.
What is the InChIKey of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is YVJKYMFIFCZHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-2-21-20(24-15-18-10-6-7-11-19(18)16-24)22-12-13-27(25,26)23-14-17-8-4-3-5-9-17/h3-5,8-9,18-19,23H,2,6-7,10-16H2,1H3,(H,21,22).
What are the key properties of N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 392.57 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylsulfamoyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109442287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).