1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H26F3N5O2S — CID 111914162

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H26F3N5O2S/c1-21-16(24-15-7-9-25(12-15)13-17(18,19)20)22-8-10-28(26,27)23-11-14-5-3-2-4-6-14/h2-6,15,23H,7-13H2,1H3,(H2,21,22,24)
InChIKeyPRNIRULSNROJBD-UHFFFAOYSA-N
MW421.49 g/mol
LogP0.91
Rot. Bonds8

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

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914162) has the molecular formula C17H26F3N5O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914162
Molecular FormulaC17H26F3N5O2S
Molecular Weight421.49 g/mol
Exact Mass421.18
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H26F3N5O2S/c1-21-16(24-15-7-9-25(12-15)13-17(18,19)20)22-8-10-28(26,27)23-11-14-5-3-2-4-6-14/h2-6,15,23H,7-13H2,1H3,(H2,21,22,24)
InChIKeyPRNIRULSNROJBD-UHFFFAOYSA-N
XLogP0.91
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.91
H-Bond Donors ≤ 53
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

N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914616
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256861
1-[2-(benzylsulfamoyl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957739
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256860
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915331
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915311
2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914162) is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCS(=O)(=O)NCc1ccccc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is PRNIRULSNROJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2S/c1-21-16(24-15-7-9-25(12-15)13-17(18,19)20)22-8-10-28(26,27)23-11-14-5-3-2-4-6-14/h2-6,15,23H,7-13H2,1H3,(H2,21,22,24).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 421.49 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).