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

C18H29IN4O2S — CID 109441936

IUPACN-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4O2S.HI/c1-2-20-18(22-12-15-7-3-4-8-16(15)13-22)21-11-14-6-5-9-17(10-14)25(19,23)24;/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3,(H,20,21)(H2,19,23,24);1H
InChIKeyVFRFSOYUGJKQEE-UHFFFAOYSA-N
MW492.43 g/mol
LogP2.54
Rot. Bonds4

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

N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109441936) has the molecular formula C18H29IN4O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109441936
Molecular FormulaC18H29IN4O2S
Molecular Weight492.43 g/mol
Exact Mass492.11
IUPAC NameN-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4O2S.HI/c1-2-20-18(22-12-15-7-3-4-8-16(15)13-22)21-11-14-6-5-9-17(10-14)25(19,23)24;/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3,(H,20,21)(H2,19,23,24);1H
InChIKeyVFRFSOYUGJKQEE-UHFFFAOYSA-N
XLogP2.54
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 52.54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]benzamide
CID 109443781
3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441930
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
1-(cyclopropylmethyl)-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111870205
N-ethyl-4-(furan-2-carbonyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166658
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441928
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368
N-ethyl-4-(4-fluorophenyl)-N'-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide
CID 111165105
2-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109444378
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442778
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444369
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109441936) is N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is VFRFSOYUGJKQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.HI/c1-2-20-18(22-12-15-7-3-4-8-16(15)13-22)21-11-14-6-5-9-17(10-14)25(19,23)24;/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3,(H,20,21)(H2,19,23,24);1H.
What are the key properties of N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 492.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109441936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).