2-benzyl-1-(4-methylsulfonylphenyl)guanidine

C15H17N3O2S — CID 130567654

IUPAC2-benzyl-1-(4-methylsulfonylphenyl)guanidine
SMILESCS(=O)(=O)c1ccc(N/C(N)=N/Cc2ccccc2)cc1
InChIInChI=1S/C15H17N3O2S/c1-21(19,20)14-9-7-13(8-10-14)18-15(16)17-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,16,17,18)
InChIKeyQVTFDWWZIHVYDW-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.02
Rot. Bonds4

About 2-benzyl-1-(4-methylsulfonylphenyl)guanidine

2-benzyl-1-(4-methylsulfonylphenyl)guanidine (PubChem CID 130567654) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-benzyl-1-(4-methylsulfonylphenyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(4-methylsulfonylphenyl)guanidine
PubChem CID130567654
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-benzyl-1-(4-methylsulfonylphenyl)guanidine
SMILESCS(=O)(=O)c1ccc(N/C(N)=N/Cc2ccccc2)cc1
InChIInChI=1S/C15H17N3O2S/c1-21(19,20)14-9-7-13(8-10-14)18-15(16)17-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,16,17,18)
InChIKeyQVTFDWWZIHVYDW-UHFFFAOYSA-N
XLogP2.02
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.02
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'}

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Related Compounds

2-benzyl-1-phenylguanidine
CID 12910062
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
2-[[4-(methylsulfamoyl)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893252
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride
CID 11757705
1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110915490
1-phenyl-2-(pyridin-4-ylmethyl)guanidine
CID 62364718
N-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110917647
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451
(1E)-1-[amino-(4-methylanilino)methylidene]-2-benzylguanidine
CID 11971695

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methylsulfonylphenyl)guanidine?
The IUPAC name of 2-benzyl-1-(4-methylsulfonylphenyl)guanidine (CID 130567654) is 2-benzyl-1-(4-methylsulfonylphenyl)guanidine.
What is the SMILES notation for 2-benzyl-1-(4-methylsulfonylphenyl)guanidine?
The canonical SMILES for 2-benzyl-1-(4-methylsulfonylphenyl)guanidine is CS(=O)(=O)c1ccc(N/C(N)=N/Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(4-methylsulfonylphenyl)guanidine?
The InChIKey is QVTFDWWZIHVYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-21(19,20)14-9-7-13(8-10-14)18-15(16)17-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H3,16,17,18).
What are the key properties of 2-benzyl-1-(4-methylsulfonylphenyl)guanidine?
2-benzyl-1-(4-methylsulfonylphenyl)guanidine has a molecular weight of 303.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methylsulfonylphenyl)guanidine is sourced from PubChem (CID 130567654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).