1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C13H28N4O3S — CID 111117769

IUPAC1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCNC(=NCCS(=O)(=O)NCC1CCCCO1)NCC
InChIInChI=1S/C13H28N4O3S/c1-3-14-13(15-4-2)16-8-10-21(18,19)17-11-12-7-5-6-9-20-12/h12,17H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyYKBOJZZXUBDCKA-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.05
Rot. Bonds8

About 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 111117769) has the molecular formula C13H28N4O3S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID111117769
Molecular FormulaC13H28N4O3S
Molecular Weight320.46 g/mol
Exact Mass320.19
IUPAC Name1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCNC(=NCCS(=O)(=O)NCC1CCCCO1)NCC
InChIInChI=1S/C13H28N4O3S/c1-3-14-13(15-4-2)16-8-10-21(18,19)17-11-12-7-5-6-9-20-12/h12,17H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyYKBOJZZXUBDCKA-UHFFFAOYSA-N
XLogP0.05
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(oxan-2-ylmethylsulfamoyl)ethyl]pyrrolidine-1-carboximidamide
CID 111826122
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831077
1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830987
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831276
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828039
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831653
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109470738
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831844
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111831480
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1,3-diethylguanidine
CID 111111986
1,1-dimethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 119147595

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 111117769) is 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is CCNC(=NCCS(=O)(=O)NCC1CCCCO1)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is YKBOJZZXUBDCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S/c1-3-14-13(15-4-2)16-8-10-21(18,19)17-11-12-7-5-6-9-20-12/h12,17H,3-11H2,1-2H3,(H2,14,15,16).
What are the key properties of 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 320.46 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 111117769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).