1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C17H27F3N4O3S — CID 111871031

IUPAC1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H27F3N4O3S/c1-4-28(25,26)24(3)11-5-10-22-16(21-2)23-12-14-6-8-15(9-7-14)27-13-17(18,19)20/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23)
InChIKeySUNBPUQPXONSAH-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.96
Rot. Bonds10

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111871031) has the molecular formula C17H27F3N4O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111871031
Molecular FormulaC17H27F3N4O3S
Molecular Weight424.49 g/mol
Exact Mass424.18
IUPAC Name1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H27F3N4O3S/c1-4-28(25,26)24(3)11-5-10-22-16(21-2)23-12-14-6-8-15(9-7-14)27-13-17(18,19)20/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23)
InChIKeySUNBPUQPXONSAH-UHFFFAOYSA-N
XLogP1.96
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
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-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182997
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
1-benzyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110954041
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871014
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267426
1-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249617
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871302
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871035
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111130328
2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111129243

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111871031) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is SUNBPUQPXONSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O3S/c1-4-28(25,26)24(3)11-5-10-22-16(21-2)23-12-14-6-8-15(9-7-14)27-13-17(18,19)20/h6-9H,4-5,10-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 424.49 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111871031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).