2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine

C18H30FN3O2S — CID 111824666

IUPAC2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C18H30FN3O2S/c1-3-4-5-6-7-8-11-21-18(20)22-13-16-12-17(19)10-9-15(16)14-25(2,23)24/h9-10,12H,3-8,11,13-14H2,1-2H3,(H3,20,21,22)
InChIKeyCHHAMUQMGWDPPS-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.14
Rot. Bonds11

About 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine (PubChem CID 111824666) has the molecular formula C18H30FN3O2S and a molecular weight of 371.52 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
PubChem CID111824666
Molecular FormulaC18H30FN3O2S
Molecular Weight371.52 g/mol
Exact Mass371.20
IUPAC Name2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C18H30FN3O2S/c1-3-4-5-6-7-8-11-21-18(20)22-13-16-12-17(19)10-9-15(16)14-25(2,23)24/h9-10,12H,3-8,11,13-14H2,1-2H3,(H3,20,21,22)
InChIKeyCHHAMUQMGWDPPS-UHFFFAOYSA-N
XLogP3.14
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111824705
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111824690
1-tert-butyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824637
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1,1-diethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111824631
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111824622
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
The IUPAC name of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine (CID 111824666) is 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine.
What is the SMILES notation for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
The canonical SMILES for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
The InChIKey is CHHAMUQMGWDPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O2S/c1-3-4-5-6-7-8-11-21-18(20)22-13-16-12-17(19)10-9-15(16)14-25(2,23)24/h9-10,12H,3-8,11,13-14H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine has a molecular weight of 371.52 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine is sourced from PubChem (CID 111824666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).