N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C18H28IN3O2S — CID 109443268

IUPACN-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-18(21-13-15-7-5-6-8-16(15)14-21)20-11-12-24(22,23)17-9-3-2-4-10-17;/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,19,20);1H
InChIKeyMSVJRLMZCXYZOA-UHFFFAOYSA-N
MW477.41 g/mol
LogP2.78
Rot. Bonds4

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

N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443268) has the molecular formula C18H28IN3O2S and a molecular weight of 477.41 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443268
Molecular FormulaC18H28IN3O2S
Molecular Weight477.41 g/mol
Exact Mass477.09
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)c1ccccc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-19-18(21-13-15-7-5-6-8-16(15)14-21)20-11-12-24(22,23)17-9-3-2-4-10-17;/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,19,20);1H
InChIKeyMSVJRLMZCXYZOA-UHFFFAOYSA-N
XLogP2.78
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111733964
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961518
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740537
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444231
N'-methyl-N-(3-methylsulfonylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442064
N-[2-(benzenesulfonyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109486236
N-[2-(benzenesulfonyl)ethyl]-4-benzyl-N'-methylpiperazine-1-carboximidamide
CID 110960093
N-[2-(benzenesulfonyl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149105
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442581
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442601
N-[2-(benzenesulfonyl)ethyl]-N',3-dimethyl-3-propylpiperidine-1-carboximidamide
CID 109490656

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443268) is N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCCS(=O)(=O)c1ccccc1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is MSVJRLMZCXYZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.HI/c1-19-18(21-13-15-7-5-6-8-16(15)14-21)20-11-12-24(22,23)17-9-3-2-4-10-17;/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,19,20);1H.
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).