2-(3-benzylsulfonylpropyl)-1-butylguanidine

C15H25N3O2S — CID 111065172

IUPAC2-(3-benzylsulfonylpropyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H25N3O2S/c1-2-3-10-17-15(16)18-11-7-12-21(19,20)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H3,16,17,18)
InChIKeyCNUVGUIFSBSOTP-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.70
Rot. Bonds9

About 2-(3-benzylsulfonylpropyl)-1-butylguanidine

2-(3-benzylsulfonylpropyl)-1-butylguanidine (PubChem CID 111065172) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-butylguanidine.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-butylguanidine
PubChem CID111065172
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name2-(3-benzylsulfonylpropyl)-1-butylguanidine
SMILESCCCCN/C(N)=N/CCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C15H25N3O2S/c1-2-3-10-17-15(16)18-11-7-12-21(19,20)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H3,16,17,18)
InChIKeyCNUVGUIFSBSOTP-UHFFFAOYSA-N
XLogP1.70
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111065206
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
CID 111062363
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
CID 111065202
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
1-(2-benzylsulfonylethyl)-2-methylguanidine
CID 119120447
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-butylguanidine?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-butylguanidine (CID 111065172) is 2-(3-benzylsulfonylpropyl)-1-butylguanidine.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-butylguanidine?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-butylguanidine is CCCCN/C(N)=N/CCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-butylguanidine?
The InChIKey is CNUVGUIFSBSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-2-3-10-17-15(16)18-11-7-12-21(19,20)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H3,16,17,18).
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-butylguanidine?
2-(3-benzylsulfonylpropyl)-1-butylguanidine has a molecular weight of 311.45 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-butylguanidine is sourced from PubChem (CID 111065172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).