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

C17H25F3N4O2S — CID 111614753

IUPAC2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H25F3N4O2S/c1-21-16(23-14-8-10-24(11-14)12-17(18,19)20)22-9-7-13-3-5-15(6-4-13)27(2,25)26/h3-6,14H,7-12H2,1-2H3,(H2,21,22,23)
InChIKeySLICAWJTJGRXAN-UHFFFAOYSA-N
MW406.47 g/mol
LogP1.43
Rot. Bonds6

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

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111614753) has the molecular formula C17H25F3N4O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111614753
Molecular FormulaC17H25F3N4O2S
Molecular Weight406.47 g/mol
Exact Mass406.17
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H25F3N4O2S/c1-21-16(23-14-8-10-24(11-14)12-17(18,19)20)22-9-7-13-3-5-15(6-4-13)27(2,25)26/h3-6,14H,7-12H2,1-2H3,(H2,21,22,23)
InChIKeySLICAWJTJGRXAN-UHFFFAOYSA-N
XLogP1.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.43
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 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111614753) is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is SLICAWJTJGRXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2S/c1-21-16(23-14-8-10-24(11-14)12-17(18,19)20)22-9-7-13-3-5-15(6-4-13)27(2,25)26/h3-6,14H,7-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 406.47 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111614753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).