2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

C13H29IN4O3S — CID 111811193

IUPAC2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C13H28N4O3S.HI/c1-2-3-7-15-13(14)16-8-10-21(18,19)17-11-12-6-4-5-9-20-12;/h12,17H,2-11H2,1H3,(H3,14,15,16);1H
InChIKeyBFEKOWSTUBINMQ-UHFFFAOYSA-N
MW448.37 g/mol
LogP0.80
Rot. Bonds9

About 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (PubChem CID 111811193) has the molecular formula C13H29IN4O3S and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
PubChem CID111811193
Molecular FormulaC13H29IN4O3S
Molecular Weight448.37 g/mol
Exact Mass448.10
IUPAC Name2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C13H28N4O3S.HI/c1-2-3-7-15-13(14)16-8-10-21(18,19)17-11-12-6-4-5-9-20-12;/h12,17H,2-11H2,1H3,(H3,14,15,16);1H
InChIKeyBFEKOWSTUBINMQ-UHFFFAOYSA-N
XLogP0.80
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 50.80
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-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111811166
1,1-dimethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 119147595
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111117769
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
2-amino-2-methyl-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]pentanamide
CID 119784170
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111831480
2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041837
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830786
N-ethyl-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]pyrrolidine-1-carboximidamide
CID 111826122
N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119323923
9-amino-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989604
N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119323925

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (CID 111811193) is 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is CCCC/N=C(\N)NCCS(=O)(=O)NCC1CCCCO1.I.
What is the InChIKey of 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The InChIKey is BFEKOWSTUBINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S.HI/c1-2-3-7-15-13(14)16-8-10-21(18,19)17-11-12-6-4-5-9-20-12;/h12,17H,2-11H2,1H3,(H3,14,15,16);1H.
What are the key properties of 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111811193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).