1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide

C15H26IN3O3S — CID 110975276

IUPAC1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C15H25N3O3S.HI/c1-3-16-15(17-10-7-12-21-2)18-11-13-22(19,20)14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyUWJJIICTJKLNAB-UHFFFAOYSA-N
MW455.36 g/mol
LogP1.67
Rot. Bonds9

About 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110975276) has the molecular formula C15H26IN3O3S and a molecular weight of 455.36 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110975276
Molecular FormulaC15H26IN3O3S
Molecular Weight455.36 g/mol
Exact Mass455.07
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C15H25N3O3S.HI/c1-3-16-15(17-10-7-12-21-2)18-11-13-22(19,20)14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyUWJJIICTJKLNAB-UHFFFAOYSA-N
XLogP1.67
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403278
1-ethyl-2-(3-methoxypropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110976812
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400905
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111763332
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941561
2-[3-(benzenesulfonyl)propyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111882450
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136921756
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160
1-[2-(benzenesulfonyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111881856
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide (CID 110975276) is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC)NCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is UWJJIICTJKLNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S.HI/c1-3-16-15(17-10-7-12-21-2)18-11-13-22(19,20)14-8-5-4-6-9-14;/h4-6,8-9H,3,7,10-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 455.36 g/mol, XLogP of 1.67, 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]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110975276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).