1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C14H32IN5O2S — CID 111804851

IUPAC1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCS(=O)(=O)N(CC)CC.I
InChIInChI=1S/C14H31N5O2S.HI/c1-4-18-10-7-8-13(18)12-17-14(15)16-9-11-22(20,21)19(5-2)6-3;/h13H,4-12H2,1-3H3,(H3,15,16,17);1H
InChIKeyYISLDVVAQIXFSF-UHFFFAOYSA-N
MW461.41 g/mol
LogP0.66
Rot. Bonds9

About 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111804851) has the molecular formula C14H32IN5O2S and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111804851
Molecular FormulaC14H32IN5O2S
Molecular Weight461.41 g/mol
Exact Mass461.13
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCC1C/N=C(\N)NCCS(=O)(=O)N(CC)CC.I
InChIInChI=1S/C14H31N5O2S.HI/c1-4-18-10-7-8-13(18)12-17-14(15)16-9-11-22(20,21)19(5-2)6-3;/h13H,4-12H2,1-3H3,(H3,15,16,17);1H
InChIKeyYISLDVVAQIXFSF-UHFFFAOYSA-N
XLogP0.66
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 50.66
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111085782
2-(cyclobutylmethyl)-1-[2-(diethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111804893
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
1-(2-tert-butylsulfinylethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111811457
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111099190
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085448
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111057554
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111072946
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111804851) is 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCC1C/N=C(\N)NCCS(=O)(=O)N(CC)CC.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YISLDVVAQIXFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5O2S.HI/c1-4-18-10-7-8-13(18)12-17-14(15)16-9-11-22(20,21)19(5-2)6-3;/h13H,4-12H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 461.41 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111804851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).