2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C22H29IN4O3S — CID 111412963

About 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111412963) has the molecular formula C22H29IN4O3S and a molecular weight of 556.47 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111412963
• Molecular Formula: C22H29IN4O3S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.10
• IUPAC Name: 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)NCc1ccc(N2CCCC2=O)cc1.I
• InChI: InChI=1S/C22H28N4O3S.HI/c1-23-22(24-14-17-5-7-19(8-6-17)16-30(2,28)29)25-15-18-9-11-20(12-10-18)26-13-3-4-21(26)27;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: SLCLGQZLHRCTSR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	2.84
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 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111412963) is 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CS(C)(=O)=O)cc1)NCc1ccc(N2CCCC2=O)cc1.I.

What is the InChIKey of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is SLCLGQZLHRCTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.HI/c1-23-22(24-14-17-5-7-19(8-6-17)16-30(2,28)29)25-15-18-9-11-20(12-10-18)26-13-3-4-21(26)27;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).