N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine

C11H18F3N3O2S2 — CID 126841708

IUPACN-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine
SMILESCCN(CCS(C)(=O)=O)Cc1cnc(SC(F)(F)F)n1C
InChIInChI=1S/C11H18F3N3O2S2/c1-4-17(5-6-21(3,18)19)8-9-7-15-10(16(9)2)20-11(12,13)14/h7H,4-6,8H2,1-3H3
InChIKeyKIHZHHZJYAIAKN-UHFFFAOYSA-N
MW345.41 g/mol
LogP1.90
Rot. Bonds7

About N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine

N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine (PubChem CID 126841708) has the molecular formula C11H18F3N3O2S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine
PubChem CID126841708
Molecular FormulaC11H18F3N3O2S2
Molecular Weight345.41 g/mol
Exact Mass345.08
IUPAC NameN-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine
SMILESCCN(CCS(C)(=O)=O)Cc1cnc(SC(F)(F)F)n1C
InChIInChI=1S/C11H18F3N3O2S2/c1-4-17(5-6-21(3,18)19)8-9-7-15-10(16(9)2)20-11(12,13)14/h7H,4-6,8H2,1-3H3
InChIKeyKIHZHHZJYAIAKN-UHFFFAOYSA-N
XLogP1.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine (CID 126841708) is N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine is CCN(CCS(C)(=O)=O)Cc1cnc(SC(F)(F)F)n1C.
What is the InChIKey of N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine?
The InChIKey is KIHZHHZJYAIAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2S2/c1-4-17(5-6-21(3,18)19)8-9-7-15-10(16(9)2)20-11(12,13)14/h7H,4-6,8H2,1-3H3.
What are the key properties of N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine?
N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine has a molecular weight of 345.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methylsulfonyl-N-[[3-methyl-2-(trifluoromethylsulfanyl)imidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 126841708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).