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

C20H26FN3O3S — CID 109445353

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1ccc(O)cc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H26FN3O3S/c1-22-20(23-11-3-4-15-5-9-19(25)10-6-15)24-13-17-12-18(21)8-7-16(17)14-28(2,26)27/h5-10,12,25H,3-4,11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeySLCZYAICPSCOHX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.37
Rot. Bonds8

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

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine (PubChem CID 109445353) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine
PubChem CID109445353
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCc1ccc(O)cc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H26FN3O3S/c1-22-20(23-11-3-4-15-5-9-19(25)10-6-15)24-13-17-12-18(21)8-7-16(17)14-28(2,26)27/h5-10,12,25H,3-4,11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeySLCZYAICPSCOHX-UHFFFAOYSA-N
XLogP2.37
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(5-phenylpentyl)guanidine
CID 109445981
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[2-(4-butoxyphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445172
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109445126
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109445953
1-[2-(2,4-dimethylphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445071
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine (CID 109445353) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine is C/N=C(\NCCCc1ccc(O)cc1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine?
The InChIKey is SLCZYAICPSCOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-22-20(23-11-3-4-15-5-9-19(25)10-6-15)24-13-17-12-18(21)8-7-16(17)14-28(2,26)27/h5-10,12,25H,3-4,11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine has a molecular weight of 407.51 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 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-[3-(4-hydroxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 109445353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).