N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine

C17H17F3N4O2S — CID 123702695

IUPACN-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine
SMILESC=NCc1cncc(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H17F3N4O2S/c1-21-8-12-9-22-10-16(23-12)24-7-6-13(11-24)27(25,26)15-5-3-2-4-14(15)17(18,19)20/h2-5,9-10,13H,1,6-8,11H2
InChIKeyNIJVUSUFTVZFQD-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.75
Rot. Bonds5

About N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine

N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine (PubChem CID 123702695) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine.

Molecular Properties

Compound NameN-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine
PubChem CID123702695
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC NameN-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine
SMILESC=NCc1cncc(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H17F3N4O2S/c1-21-8-12-9-22-10-16(23-12)24-7-6-13(11-24)27(25,26)15-5-3-2-4-14(15)17(18,19)20/h2-5,9-10,13H,1,6-8,11H2
InChIKeyNIJVUSUFTVZFQD-UHFFFAOYSA-N
XLogP2.75
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine?
The IUPAC name of N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine (CID 123702695) is N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine.
What is the SMILES notation for N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine?
The canonical SMILES for N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine is C=NCc1cncc(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine?
The InChIKey is NIJVUSUFTVZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c1-21-8-12-9-22-10-16(23-12)24-7-6-13(11-24)27(25,26)15-5-3-2-4-14(15)17(18,19)20/h2-5,9-10,13H,1,6-8,11H2.
What are the key properties of N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine?
N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine has a molecular weight of 398.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrazin-2-yl]methyl]methanimine is sourced from PubChem (CID 123702695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).