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

C22H31IN4O3S — CID 110057091

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

N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 110057091) has the molecular formula C22H31IN4O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 110057091
• Molecular Formula: C22H31IN4O3S
• Molecular Weight: 558.49 g/mol
• Exact Mass: 558.12
• IUPAC Name: N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• SMILES: I.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)N2CC3CCCCC3C2)cc1
• InChI: InChI=1S/C22H30N4O3S.HI/c23-30(27,28)21-9-7-17(8-10-21)14-25-22(24-12-11-20-6-3-13-29-20)26-15-18-4-1-2-5-19(18)16-26;/h3,6-10,13,18-19H,1-2,4-5,11-12,14-16H2,(H,24,25)(H2,23,27,28);1H
• InChIKey: LYJWXMNTJGFFEP-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 100.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 110057091) is N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is I.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)N2CC3CCCCC3C2)cc1.

What is the InChIKey of N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The InChIKey is LYJWXMNTJGFFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.HI/c23-30(27,28)21-9-7-17(8-10-21)14-25-22(24-12-11-20-6-3-13-29-20)26-15-18-4-1-2-5-19(18)16-26;/h3,6-10,13,18-19H,1-2,4-5,11-12,14-16H2,(H,24,25)(H2,23,27,28);1H.

What are the key properties of N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110057091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).