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

C22H28FIN4O3S — CID 111578228

IUPAC1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C22H27FN4O3S.HI/c1-2-24-22(25-13-15-31(29,30)20-7-4-3-6-19(20)23)26-16-17-9-11-18(12-10-17)27-14-5-8-21(27)28;/h3-4,6-7,9-12H,2,5,8,13-16H2,1H3,(H2,24,25,26);1H
InChIKeyAYQNGKXQMZENJQ-UHFFFAOYSA-N
MW574.46 g/mol
LogP3.10
Rot. Bonds8

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

1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111578228) has the molecular formula C22H28FIN4O3S and a molecular weight of 574.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111578228
Molecular FormulaC22H28FIN4O3S
Molecular Weight574.46 g/mol
Exact Mass574.09
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C22H27FN4O3S.HI/c1-2-24-22(25-13-15-31(29,30)20-7-4-3-6-19(20)23)26-16-17-9-11-18(12-10-17)27-14-5-8-21(27)28;/h3-4,6-7,9-12H,2,5,8,13-16H2,1H3,(H2,24,25,26);1H
InChIKeyAYQNGKXQMZENJQ-UHFFFAOYSA-N
XLogP3.10
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111573451
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111265222
1-tert-butyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110964376
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198560
2-chloro-N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111413129
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413345
N-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111412497
1-(2-benzylsulfinylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111769122
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111413634
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578179

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111578228) is 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCCS(=O)(=O)c1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AYQNGKXQMZENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S.HI/c1-2-24-22(25-13-15-31(29,30)20-7-4-3-6-19(20)23)26-16-17-9-11-18(12-10-17)27-14-5-8-21(27)28;/h3-4,6-7,9-12H,2,5,8,13-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111578228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).