2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine

C18H23N3O2S — CID 111799844

IUPAC2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NCCc1ccccc1
InChIInChI=1S/C18H23N3O2S/c1-24(22,23)14-17-10-6-5-9-16(17)13-21-18(19)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H3,19,20,21)
InChIKeyAZSPUVVYMTWLLZ-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.88
Rot. Bonds7

About 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine

2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine (PubChem CID 111799844) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
PubChem CID111799844
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NCCc1ccccc1
InChIInChI=1S/C18H23N3O2S/c1-24(22,23)14-17-10-6-5-9-16(17)13-21-18(19)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H3,19,20,21)
InChIKeyAZSPUVVYMTWLLZ-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
1-(3-ethylphenyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799731
2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111099940
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 119146547
2-[2-(ethylsulfonylamino)ethyl]-1-(2-phenylethyl)guanidine
CID 111062557
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033221
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111824705

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine (CID 111799844) is 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine is CS(=O)(=O)Cc1ccccc1C/N=C(\N)NCCc1ccccc1.
What is the InChIKey of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is AZSPUVVYMTWLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-24(22,23)14-17-10-6-5-9-16(17)13-21-18(19)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H3,19,20,21).
What are the key properties of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 345.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 111799844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).