2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C13H23IN4O3S — CID 111093452

IUPAC2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCC/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C13H22N4O3S.HI/c1-3-21(18,19)16-10-4-9-15-13(14)17-11-5-7-12(20-2)8-6-11;/h5-8,16H,3-4,9-10H2,1-2H3,(H3,14,15,17);1H
InChIKeyIPKNVMGJNVFWFB-UHFFFAOYSA-N
MW442.32 g/mol
LogP1.37
Rot. Bonds8

About 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111093452) has the molecular formula C13H23IN4O3S and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111093452
Molecular FormulaC13H23IN4O3S
Molecular Weight442.32 g/mol
Exact Mass442.05
IUPAC Name2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCC/N=C(\N)Nc1ccc(OC)cc1.I
InChIInChI=1S/C13H22N4O3S.HI/c1-3-21(18,19)16-10-4-9-15-13(14)17-11-5-7-12(20-2)8-6-11;/h5-8,16H,3-4,9-10H2,1-2H3,(H3,14,15,17);1H
InChIKeyIPKNVMGJNVFWFB-UHFFFAOYSA-N
XLogP1.37
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
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

2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
CID 111100364
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
2-(3-anilinopropyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111088121
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093467
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
N-[3-[[amino-(4-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752383
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111093452) is 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is CCS(=O)(=O)NCCC/N=C(\N)Nc1ccc(OC)cc1.I.
What is the InChIKey of 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is IPKNVMGJNVFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S.HI/c1-3-21(18,19)16-10-4-9-15-13(14)17-11-5-7-12(20-2)8-6-11;/h5-8,16H,3-4,9-10H2,1-2H3,(H3,14,15,17);1H.
What are the key properties of 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 442.32 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111093452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).