3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H37IN4O4S — CID 111746530

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746530) has the molecular formula C21H37IN4O4S and a molecular weight of 568.52 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111746530
• Molecular Formula: C21H37IN4O4S
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.16
• IUPAC Name: 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C21H36N4O4S.HI/c1-17(2)24(4)30(26,27)20-8-6-18(7-9-20)14-23-21(22-3)25-11-10-19(15-25)16-29-13-12-28-5;/h6-9,17,19H,10-16H2,1-5H3,(H,22,23);1H
• InChIKey: BWLYAFHEFWGOJV-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746530) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N1CCC(COCCOC)C1.I.

What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is BWLYAFHEFWGOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S.HI/c1-17(2)24(4)30(26,27)20-8-6-18(7-9-20)14-23-21(22-3)25-11-10-19(15-25)16-29-13-12-28-5;/h6-9,17,19H,10-16H2,1-5H3,(H,22,23);1H.

What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 568.52 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).