2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H28F3N5O2S — CID 111914118

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H28F3N5O2S/c1-4-22-17(24-15-9-10-26(12-15)13-18(19,20)21)23-11-14-5-7-16(8-6-14)29(27,28)25(2)3/h5-8,15H,4,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyVXNZLTSYTXTZHP-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.63
Rot. Bonds7

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914118) has the molecular formula C18H28F3N5O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914118
Molecular FormulaC18H28F3N5O2S
Molecular Weight435.52 g/mol
Exact Mass435.19
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H28F3N5O2S/c1-4-22-17(24-15-9-10-26(12-15)13-18(19,20)21)23-11-14-5-7-16(8-6-14)29(27,28)25(2)3/h5-8,15H,4,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyVXNZLTSYTXTZHP-UHFFFAOYSA-N
XLogP1.63
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.63
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

2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
N-ethyl-4-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide
CID 111914352
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-cyclopentyl-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110990034
1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914432
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915048
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111844338
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914486
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914091
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914118) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is VXNZLTSYTXTZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2S/c1-4-22-17(24-15-9-10-26(12-15)13-18(19,20)21)23-11-14-5-7-16(8-6-14)29(27,28)25(2)3/h5-8,15H,4,9-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 435.52 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).