1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C17H27F3IN5O2S — CID 111913793

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111913793) has the molecular formula C17H27F3IN5O2S and a molecular weight of 549.40 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111913793
• Molecular Formula: C17H27F3IN5O2S
• Molecular Weight: 549.40 g/mol
• Exact Mass: 549.09
• IUPAC Name: 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H26F3N5O2S.HI/c1-21-16(23-14-8-9-25(11-14)12-17(18,19)20)22-10-13-6-4-5-7-15(13)28(26,27)24(2)3;/h4-7,14H,8-12H2,1-3H3,(H2,21,22,23);1H
• InChIKey: JTDBVTLVKQWBJI-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.40
LogP ≤ 5	1.86
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 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111913793) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is JTDBVTLVKQWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2S.HI/c1-21-16(23-14-8-9-25(11-14)12-17(18,19)20)22-10-13-6-4-5-7-15(13)28(26,27)24(2)3;/h4-7,14H,8-12H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 549.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111913793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).