2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine

C13H28N4O3S — CID 111093819

IUPAC2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine
SMILESCCCCCC/N=C(\N)NCCS(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H28N4O3S/c1-2-3-4-5-6-15-13(14)16-7-12-21(18,19)17-8-10-20-11-9-17/h2-12H2,1H3,(H3,14,15,16)
InChIKeyJVLCCAFNVXMVFL-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.13
Rot. Bonds9

About 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine

2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111093819) has the molecular formula C13H28N4O3S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine
PubChem CID111093819
Molecular FormulaC13H28N4O3S
Molecular Weight320.46 g/mol
Exact Mass320.19
IUPAC Name2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine
SMILESCCCCCC/N=C(\N)NCCS(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H28N4O3S/c1-2-3-4-5-6-15-13(14)16-7-12-21(18,19)17-8-10-20-11-9-17/h2-12H2,1H3,(H3,14,15,16)
InChIKeyJVLCCAFNVXMVFL-UHFFFAOYSA-N
XLogP0.13
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.13
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111152361
1-hexyl-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111161840
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170
1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064355
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111066384
1-[2-(azepan-1-yl)ethyl]-2-hexylguanidine
CID 111057000
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
1-(4-ethylphenyl)-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111093826
N-methyl-2-morpholin-4-ylsulfonylethanamine
CID 59686763
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine (CID 111093819) is 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine is CCCCCC/N=C(\N)NCCS(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is JVLCCAFNVXMVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S/c1-2-3-4-5-6-15-13(14)16-7-12-21(18,19)17-8-10-20-11-9-17/h2-12H2,1H3,(H3,14,15,16).
What are the key properties of 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine?
2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 320.46 g/mol, XLogP of 0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(2-morpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111093819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).