1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine

C18H28F3N5O2S — CID 111923121

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H28F3N5O2S/c1-3-29(27,28)24-10-9-23-17(22-2)25-16-8-11-26(13-16)12-14-4-6-15(7-5-14)18(19,20)21/h4-7,16,24H,3,8-13H2,1-2H3,(H2,22,23,25)
InChIKeyZUSZCWAVOXCIEX-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.38
Rot. Bonds8

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine (PubChem CID 111923121) has the molecular formula C18H28F3N5O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
PubChem CID111923121
Molecular FormulaC18H28F3N5O2S
Molecular Weight435.52 g/mol
Exact Mass435.19
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H28F3N5O2S/c1-3-29(27,28)24-10-9-23-17(22-2)25-16-8-11-26(13-16)12-14-4-6-15(7-5-14)18(19,20)21/h4-7,16,24H,3,8-13H2,1-2H3,(H2,22,23,25)
InChIKeyZUSZCWAVOXCIEX-UHFFFAOYSA-N
XLogP1.38
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.38
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-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922830
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922812
1-[4-(diethylamino)butyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922879
2-methyl-1-(2-methylpropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923170
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111923053
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923214
2-methyl-1-(2-methylcyclopropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922769
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922772
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923086
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923118
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923006

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine (CID 111923121) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine is CCS(=O)(=O)NCCN/C(=N\C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
The InChIKey is ZUSZCWAVOXCIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2S/c1-3-29(27,28)24-10-9-23-17(22-2)25-16-8-11-26(13-16)12-14-4-6-15(7-5-14)18(19,20)21/h4-7,16,24H,3,8-13H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine has a molecular weight of 435.52 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111923121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).