1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide

C18H23ClIN3O2S — CID 111131467

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C18H22ClN3O2S.HI/c1-2-20-18(22-14-15-8-10-16(19)11-9-15)21-12-13-25(23,24)17-6-4-3-5-7-17;/h3-11H,2,12-14H2,1H3,(H2,20,21,22);1H
InChIKeyVSQFRAJPAZMOTL-UHFFFAOYSA-N
MW507.83 g/mol
LogP3.49
Rot. Bonds7

About 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111131467) has the molecular formula C18H23ClIN3O2S and a molecular weight of 507.83 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111131467
Molecular FormulaC18H23ClIN3O2S
Molecular Weight507.83 g/mol
Exact Mass507.02
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C18H22ClN3O2S.HI/c1-2-20-18(22-14-15-8-10-16(19)11-9-15)21-12-13-25(23,24)17-6-4-3-5-7-17;/h3-11H,2,12-14H2,1H3,(H2,20,21,22);1H
InChIKeyVSQFRAJPAZMOTL-UHFFFAOYSA-N
XLogP3.49
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.83
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881856
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939100
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578483
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111176667
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833125

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111131467) is 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is VSQFRAJPAZMOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.HI/c1-2-20-18(22-14-15-8-10-16(19)11-9-15)21-12-13-25(23,24)17-6-4-3-5-7-17;/h3-11H,2,12-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 507.83 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111131467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).