1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine

C20H26FN3O3S — CID 111578443

IUPAC1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1F)NCCc1ccccc1OC
InChIInChI=1S/C20H26FN3O3S/c1-3-22-20(23-13-12-16-8-4-6-10-18(16)27-2)24-14-15-28(25,26)19-11-7-5-9-17(19)21/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDVIBHWRHUVVFEB-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.41
Rot. Bonds9

About 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine

1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 111578443) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID111578443
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1F)NCCc1ccccc1OC
InChIInChI=1S/C20H26FN3O3S/c1-3-22-20(23-13-12-16-8-4-6-10-18(16)27-2)24-14-15-28(25,26)19-11-7-5-9-17(19)21/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyDVIBHWRHUVVFEB-UHFFFAOYSA-N
XLogP2.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.41
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

1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111179326
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-propylguanidine;hydroiodide
CID 111578187
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388961
2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111340523
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339500
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-phenylmethoxyethyl)guanidine
CID 111964913
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339256

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine (CID 111578443) is 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CCS(=O)(=O)c1ccccc1F)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is DVIBHWRHUVVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-3-22-20(23-13-12-16-8-4-6-10-18(16)27-2)24-14-15-28(25,26)19-11-7-5-9-17(19)21/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine?
1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 407.51 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111578443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).