1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C21H27IN4O4S — CID 111845420

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111845420) has the molecular formula C21H27IN4O4S and a molecular weight of 558.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111845420
• Molecular Formula: C21H27IN4O4S
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.08
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C21H26N4O4S.HI/c1-22-21(24-14-17-6-9-19-20(12-17)29-15-28-19)23-13-16-4-7-18(8-5-16)30(26,27)25-10-2-3-11-25;/h4-9,12H,2-3,10-11,13-15H2,1H3,(H2,22,23,24);1H
• InChIKey: XWPFGZLHECDRKN-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	2.68
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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111845420) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is XWPFGZLHECDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S.HI/c1-22-21(24-14-17-6-9-19-20(12-17)29-15-28-19)23-13-16-4-7-18(8-5-16)30(26,27)25-10-2-3-11-25;/h4-9,12H,2-3,10-11,13-15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).