1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H25F3N4O2S — CID 111914616

IUPAC1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H25F3N4O2S/c1-21-16(23-14-8-10-24(12-14)13-17(18,19)20)22-9-5-11-27(25,26)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H2,21,22,23)
InChIKeyUAJDJXQHACLALP-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.65
Rot. Bonds7

About 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914616) has the molecular formula C17H25F3N4O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914616
Molecular FormulaC17H25F3N4O2S
Molecular Weight406.47 g/mol
Exact Mass406.17
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H25F3N4O2S/c1-21-16(23-14-8-10-24(12-14)13-17(18,19)20)22-9-5-11-27(25,26)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H2,21,22,23)
InChIKeyUAJDJXQHACLALP-UHFFFAOYSA-N
XLogP1.65
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.65
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-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914162
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318790
2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915333
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
CID 110957518
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914972
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914971
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914279
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868
ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329658
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386676
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916129
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914616) is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCS(=O)(=O)c1ccccc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is UAJDJXQHACLALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2S/c1-21-16(23-14-8-10-24(12-14)13-17(18,19)20)22-9-5-11-27(25,26)15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 406.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).