1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

C21H28FN3O3S — CID 111578272

IUPAC1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC(C)COCc1ccccc1
InChIInChI=1S/C21H28FN3O3S/c1-17(15-28-16-18-8-4-3-5-9-18)14-25-21(23-2)24-12-13-29(26,27)20-11-7-6-10-19(20)22/h3-11,17H,12-16H2,1-2H3,(H2,23,24,25)
InChIKeyNBCCNAVTNFKPPF-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.62
Rot. Bonds10

About 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine

1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (PubChem CID 111578272) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
PubChem CID111578272
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC(C)COCc1ccccc1
InChIInChI=1S/C21H28FN3O3S/c1-17(15-28-16-18-8-4-3-5-9-18)14-25-21(23-2)24-12-13-29(26,27)20-11-7-6-10-19(20)22/h3-11,17H,12-16H2,1-2H3,(H2,23,24,25)
InChIKeyNBCCNAVTNFKPPF-UHFFFAOYSA-N
XLogP2.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.62
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'}

Analyze 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-tert-butylsulfonylethyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111573522
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
CID 111578322
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178273
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111634993
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 111578162
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111578460
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578161
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111953372
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-enylguanidine
CID 110980075
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111355494

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine (CID 111578272) is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is C/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC(C)COCc1ccccc1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
The InChIKey is NBCCNAVTNFKPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-17(15-28-16-18-8-4-3-5-9-18)14-25-21(23-2)24-12-13-29(26,27)20-11-7-6-10-19(20)22/h3-11,17H,12-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine?
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine has a molecular weight of 421.54 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111578272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).