1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H27F3N4O2S — CID 111614258

IUPAC1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H27F3N4O2S/c1-3-22-17(24-15-9-11-25(12-15)13-18(19,20)21)23-10-8-14-4-6-16(7-5-14)28(2,26)27/h4-7,15H,3,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyZMFWYCFRZUTPGQ-UHFFFAOYSA-N
MW420.50 g/mol
LogP1.82
Rot. Bonds7

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

1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111614258) has the molecular formula C18H27F3N4O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111614258
Molecular FormulaC18H27F3N4O2S
Molecular Weight420.50 g/mol
Exact Mass420.18
IUPAC Name1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H27F3N4O2S/c1-3-22-17(24-15-9-11-25(12-15)13-18(19,20)21)23-10-8-14-4-6-16(7-5-14)28(2,26)27/h4-7,15H,3,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyZMFWYCFRZUTPGQ-UHFFFAOYSA-N
XLogP1.82
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111614258) is 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is ZMFWYCFRZUTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2S/c1-3-22-17(24-15-9-11-25(12-15)13-18(19,20)21)23-10-8-14-4-6-16(7-5-14)28(2,26)27/h4-7,15H,3,8-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 420.50 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111614258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).