2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C21H32IN5O2S2 — CID 111666111

About 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111666111) has the molecular formula C21H32IN5O2S2 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111666111
• Molecular Formula: C21H32IN5O2S2
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.10
• IUPAC Name: 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(S(=O)(=O)NC)c1)NCC1CCCN(C)C1c1cccs1.I
• InChI: InChI=1S/C21H31N5O2S2.HI/c1-22-21(24-14-16-7-4-9-18(13-16)30(27,28)23-2)25-15-17-8-5-11-26(3)20(17)19-10-6-12-29-19;/h4,6-7,9-10,12-13,17,20,23H,5,8,11,14-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: FARAVHUIUPOCOL-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
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 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111666111) is 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(S(=O)(=O)NC)c1)NCC1CCCN(C)C1c1cccs1.I.

What is the InChIKey of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is FARAVHUIUPOCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S2.HI/c1-22-21(24-14-16-7-4-9-18(13-16)30(27,28)23-2)25-15-17-8-5-11-26(3)20(17)19-10-6-12-29-19;/h4,6-7,9-10,12-13,17,20,23H,5,8,11,14-15H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).