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

C20H28IN3O3S — CID 111881856

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-3-21-20(23-16-17-10-8-9-13-19(17)26-4-2)22-14-15-27(24,25)18-11-6-5-7-12-18;/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyZUMMRNVWHVTPEE-UHFFFAOYSA-N
MW517.43 g/mol
LogP3.23
Rot. Bonds9

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

1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111881856) has the molecular formula C20H28IN3O3S and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111881856
Molecular FormulaC20H28IN3O3S
Molecular Weight517.43 g/mol
Exact Mass517.09
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-3-21-20(23-16-17-10-8-9-13-19(17)26-4-2)22-14-15-27(24,25)18-11-6-5-7-12-18;/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyZUMMRNVWHVTPEE-UHFFFAOYSA-N
XLogP3.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.23
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-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111880668
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine
CID 111881657
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 110967302
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111881186
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975276
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111881856) is 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ZUMMRNVWHVTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.HI/c1-3-21-20(23-16-17-10-8-9-13-19(17)26-4-2)22-14-15-27(24,25)18-11-6-5-7-12-18;/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111881856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).