1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C17H23IN4O2S — CID 111613805

IUPAC1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCS(=O)(=O)c1ccc(CCN/C(N)=N/CCc2ccccn2)cc1.I
InChIInChI=1S/C17H22N4O2S.HI/c1-24(22,23)16-7-5-14(6-8-16)9-12-20-17(18)21-13-10-15-4-2-3-11-19-15;/h2-8,11H,9-10,12-13H2,1H3,(H3,18,20,21);1H
InChIKeyIKXFIWWKLNOADZ-UHFFFAOYSA-N
MW474.37 g/mol
LogP1.79
Rot. Bonds7

About 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111613805) has the molecular formula C17H23IN4O2S and a molecular weight of 474.37 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111613805
Molecular FormulaC17H23IN4O2S
Molecular Weight474.37 g/mol
Exact Mass474.06
IUPAC Name1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCS(=O)(=O)c1ccc(CCN/C(N)=N/CCc2ccccn2)cc1.I
InChIInChI=1S/C17H22N4O2S.HI/c1-24(22,23)16-7-5-14(6-8-16)9-12-20-17(18)21-13-10-15-4-2-3-11-19-15;/h2-8,11H,9-10,12-13H2,1H3,(H3,18,20,21);1H
InChIKeyIKXFIWWKLNOADZ-UHFFFAOYSA-N
XLogP1.79
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 51.79
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-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
1-(2-naphthalen-2-ylethyl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069799
1-[2-(4-propan-2-yloxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111049786
2-[2-(benzylsulfamoyl)ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111062408
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111095506
2-[2-[di(propan-2-yl)amino]ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026298
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111066396
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
N-[2-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide
CID 110795964
2-(4,4-dimethylpentyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111637947
1-[2-(4-methylphenoxy)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026860

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111613805) is 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CS(=O)(=O)c1ccc(CCN/C(N)=N/CCc2ccccn2)cc1.I.
What is the InChIKey of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is IKXFIWWKLNOADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.HI/c1-24(22,23)16-7-5-14(6-8-16)9-12-20-17(18)21-13-10-15-4-2-3-11-19-15;/h2-8,11H,9-10,12-13H2,1H3,(H3,18,20,21);1H.
What are the key properties of 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 474.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111613805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).