1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide

C22H30IN3O4S — CID 111381274

About 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111381274) has the molecular formula C22H30IN3O4S and a molecular weight of 559.47 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111381274
• Molecular Formula: C22H30IN3O4S
• Molecular Weight: 559.47 g/mol
• Exact Mass: 559.10
• IUPAC Name: 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCS(=O)(=O)c1ccccc1)OC(C)C2.I
• InChI: InChI=1S/C22H29N3O4S.HI/c1-4-28-20-13-17-12-16(2)29-21(17)14-18(20)15-25-22(23-3)24-10-11-30(26,27)19-8-6-5-7-9-19;/h5-9,13-14,16H,4,10-12,15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: DGMHFDGNMJXPDM-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	3.17
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 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (CID 111381274) is 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCCS(=O)(=O)c1ccccc1)OC(C)C2.I.

What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is DGMHFDGNMJXPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S.HI/c1-4-28-20-13-17-12-16(2)29-21(17)14-18(20)15-25-22(23-3)24-10-11-30(26,27)19-8-6-5-7-9-19;/h5-9,13-14,16H,4,10-12,15H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 559.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzenesulfonyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111381274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).