2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine

C15H23N3O3S — CID 111799806

IUPAC2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NCC1CCCO1
InChIInChI=1S/C15H23N3O3S/c1-22(19,20)11-13-6-3-2-5-12(13)9-17-15(16)18-10-14-7-4-8-21-14/h2-3,5-6,14H,4,7-11H2,1H3,(H3,16,17,18)
InChIKeyKVXQDDMKOGBKNF-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.81
Rot. Bonds6

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

2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine (PubChem CID 111799806) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
PubChem CID111799806
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NCC1CCCO1
InChIInChI=1S/C15H23N3O3S/c1-22(19,20)11-13-6-3-2-5-12(13)9-17-15(16)18-10-14-7-4-8-21-14/h2-3,5-6,14H,4,7-11H2,1H3,(H3,16,17,18)
InChIKeyKVXQDDMKOGBKNF-UHFFFAOYSA-N
XLogP0.81
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119118452
2-(2-hydroxy-2-phenylpropyl)-1-(oxolan-2-ylmethyl)guanidine
CID 111335963
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111109013
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120662757
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138783
2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120963
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine (CID 111799806) is 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine is CS(=O)(=O)Cc1ccccc1C/N=C(\N)NCC1CCCO1.
What is the InChIKey of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine?
The InChIKey is KVXQDDMKOGBKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-22(19,20)11-13-6-3-2-5-12(13)9-17-15(16)18-10-14-7-4-8-21-14/h2-3,5-6,14H,4,7-11H2,1H3,(H3,16,17,18).
What are the key properties of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine?
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine has a molecular weight of 325.43 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111799806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).