1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide

C16H29IN4O2S — CID 111062384

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-2-3-4-8-11-18-16(17)19-12-13-23(21,22)20-14-15-9-6-5-7-10-15;/h5-7,9-10,20H,2-4,8,11-14H2,1H3,(H3,17,18,19);1H
InChIKeyODTZEYAMYXCVAP-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.21
Rot. Bonds11

About 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide (PubChem CID 111062384) has the molecular formula C16H29IN4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
PubChem CID111062384
Molecular FormulaC16H29IN4O2S
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C16H28N4O2S.HI/c1-2-3-4-8-11-18-16(17)19-12-13-23(21,22)20-14-15-9-6-5-7-10-15;/h5-7,9-10,20H,2-4,8,11-14H2,1H3,(H3,17,18,19);1H
InChIKeyODTZEYAMYXCVAP-UHFFFAOYSA-N
XLogP2.21
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
CID 111062363
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111062435
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
N-benzylpentadecane-1-sulfonamide
CID 14025944
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
CID 111813043
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
2-[2-(benzylsulfamoyl)ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111062408
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111066358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide (CID 111062384) is 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide is CCCCCC/N=C(\N)NCCS(=O)(=O)NCc1ccccc1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide?
The InChIKey is ODTZEYAMYXCVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S.HI/c1-2-3-4-8-11-18-16(17)19-12-13-23(21,22)20-14-15-9-6-5-7-10-15;/h5-7,9-10,20H,2-4,8,11-14H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide has a molecular weight of 468.41 g/mol, XLogP of 2.21, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide is sourced from PubChem (CID 111062384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).