2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C13H26N4O3S — CID 111811166

IUPAC2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCS(=O)(=O)NCC1CCCCO1
InChIInChI=1S/C13H26N4O3S/c1-11(2)9-16-13(14)15-6-8-21(18,19)17-10-12-5-3-4-7-20-12/h12,17H,1,3-10H2,2H3,(H3,14,15,16)
InChIKeyYNDWYXGRICOREW-UHFFFAOYSA-N
MW318.44 g/mol
LogP-0.04
Rot. Bonds8

About 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 111811166) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID111811166
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCS(=O)(=O)NCC1CCCCO1
InChIInChI=1S/C13H26N4O3S/c1-11(2)9-16-13(14)15-6-8-21(18,19)17-10-12-5-3-4-7-20-12/h12,17H,1,3-10H2,2H3,(H3,14,15,16)
InChIKeyYNDWYXGRICOREW-UHFFFAOYSA-N
XLogP-0.04
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111811193
N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119323923
2-amino-2-methyl-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]pentanamide
CID 119784170
N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119323925
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
9-amino-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989604
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-2-[(1-ethylcyclobutyl)methyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 109470738
2-amino-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-phenylacetamide
CID 119323946
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830458
1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111062435

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 111811166) is 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is C=C(C)C/N=C(\N)NCCS(=O)(=O)NCC1CCCCO1.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is YNDWYXGRICOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-11(2)9-16-13(14)15-6-8-21(18,19)17-10-12-5-3-4-7-20-12/h12,17H,1,3-10H2,2H3,(H3,14,15,16).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 318.44 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 111811166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).