N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C16H25IN4O3S2 — CID 119144865

About N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144865) has the molecular formula C16H25IN4O3S2 and a molecular weight of 512.44 g/mol. Its IUPAC name is N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 119144865
• Molecular Formula: C16H25IN4O3S2
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.04
• IUPAC Name: N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)N1CC2C3CCC(O3)C2C1.I
• InChI: InChI=1S/C16H24N4O3S2.HI/c1-2-18-16(19-7-10-3-6-15(24-10)25(17,21)22)20-8-11-12(9-20)14-5-4-13(11)23-14;/h3,6,11-14H,2,4-5,7-9H2,1H3,(H,18,19)(H2,17,21,22);1H
• InChIKey: GBDAYDZSIBYLDA-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144865) is N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)s1)N1CC2C3CCC(O3)C2C1.I.

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

The InChIKey is GBDAYDZSIBYLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S2.HI/c1-2-18-16(19-7-10-3-6-15(24-10)25(17,21)22)20-8-11-12(9-20)14-5-4-13(11)23-14;/h3,6,11-14H,2,4-5,7-9H2,1H3,(H,18,19)(H2,17,21,22);1H.

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

N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).