1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C20H25F2N3O3S — CID 109445937

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H25F2N3O3S/c1-14(28-19-8-6-17(21)7-9-19)11-24-20(23-2)25-12-16-10-18(22)5-4-15(16)13-29(3,26)27/h4-10,14H,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyURTRXUBDSNMBMV-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.64
Rot. Bonds8

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 109445937) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID109445937
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H25F2N3O3S/c1-14(28-19-8-6-17(21)7-9-19)11-24-20(23-2)25-12-16-10-18(22)5-4-15(16)13-29(3,26)27/h4-10,14H,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyURTRXUBDSNMBMV-UHFFFAOYSA-N
XLogP2.64
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.64
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-[2-(4-chlorophenoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445368
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine
CID 109445633
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109445376
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 109444523
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109445953

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 109445937) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is URTRXUBDSNMBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c1-14(28-19-8-6-17(21)7-9-19)11-24-20(23-2)25-12-16-10-18(22)5-4-15(16)13-29(3,26)27/h4-10,14H,11-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 425.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 109445937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).