2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine

C18H23N3O2S — CID 111065202

IUPAC2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H23N3O2S/c1-15-8-10-17(11-9-15)21-18(19)20-12-5-13-24(22,23)14-16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3,(H3,19,20,21)
InChIKeyHUPWWYKHGRBWMK-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.73
Rot. Bonds7

About 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine

2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine (PubChem CID 111065202) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
PubChem CID111065202
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H23N3O2S/c1-15-8-10-17(11-9-15)21-18(19)20-12-5-13-24(22,23)14-16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3,(H3,19,20,21)
InChIKeyHUPWWYKHGRBWMK-UHFFFAOYSA-N
XLogP2.73
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.73
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-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
2-[3-(benzenesulfonyl)propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111085304
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
1-phenyl-2-(2-sulfamoylethyl)guanidine
CID 62364508

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine (CID 111065202) is 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCCS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine?
The InChIKey is HUPWWYKHGRBWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-15-8-10-17(11-9-15)21-18(19)20-12-5-13-24(22,23)14-16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3,(H3,19,20,21).
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine?
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine has a molecular weight of 345.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111065202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).