1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide

C14H22IN3O2S — CID 111065129

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21N3O2S.HI/c15-14(17-11-12-5-4-6-12)16-9-10-20(18,19)13-7-2-1-3-8-13;/h1-3,7-8,12H,4-6,9-11H2,(H3,15,16,17);1H
InChIKeyRIFRXZAIMPACBP-UHFFFAOYSA-N
MW423.32 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 111065129) has the molecular formula C14H22IN3O2S and a molecular weight of 423.32 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID111065129
Molecular FormulaC14H22IN3O2S
Molecular Weight423.32 g/mol
Exact Mass423.05
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H21N3O2S.HI/c15-14(17-11-12-5-4-6-12)16-9-10-20(18,19)13-7-2-1-3-8-13;/h1-3,7-8,12H,4-6,9-11H2,(H3,15,16,17);1H
InChIKeyRIFRXZAIMPACBP-UHFFFAOYSA-N
XLogP1.78
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111042727
1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111065089
1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
CID 111065086
2-(cyclobutylmethyl)-1-[2-(diethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111804893
1-[2-[benzyl(methyl)amino]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111078743
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027951
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
2-(cyclobutylmethyl)-1-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031290
2-(cyclobutylmethyl)-1-[3-(2-phenylethoxy)propyl]guanidine
CID 111074333
2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083566
2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181231
2-(cyclobutylmethyl)-1-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802945

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide (CID 111065129) is 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is RIFRXZAIMPACBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.HI/c15-14(17-11-12-5-4-6-12)16-9-10-20(18,19)13-7-2-1-3-8-13;/h1-3,7-8,12H,4-6,9-11H2,(H3,15,16,17);1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 423.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111065129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).