1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C16H33IN4O4S — CID 111827652

IUPAC1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C16H32N4O4S.HI/c1-2-17-16(19-12-14-7-5-10-24-14)18-8-11-25(21,22)20-13-15-6-3-4-9-23-15;/h14-15,20H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyRKIJYWRXNUZOGQ-UHFFFAOYSA-N
MW504.44 g/mol
LogP0.83
Rot. Bonds9

About 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111827652) has the molecular formula C16H33IN4O4S and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111827652
Molecular FormulaC16H33IN4O4S
Molecular Weight504.44 g/mol
Exact Mass504.13
IUPAC Name1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCO1)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C16H32N4O4S.HI/c1-2-17-16(19-12-14-7-5-10-24-14)18-8-11-25(21,22)20-13-15-6-3-4-9-23-15;/h14-15,20H,2-13H2,1H3,(H2,17,18,19);1H
InChIKeyRKIJYWRXNUZOGQ-UHFFFAOYSA-N
XLogP0.83
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111117769
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109470738
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 109431898
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111831480
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830786
1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830987
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109420312
2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111811193
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831077
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831276

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111827652) is 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCO1)NCCS(=O)(=O)NCC1CCCCO1.I.
What is the InChIKey of 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is RKIJYWRXNUZOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O4S.HI/c1-2-17-16(19-12-14-7-5-10-24-14)18-8-11-25(21,22)20-13-15-6-3-4-9-23-15;/h14-15,20H,2-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 504.44 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111827652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).