3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane

C15H19F3N2O2S — CID 134074330

IUPAC3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESCCS(=O)(=O)N1CC2CN(Cc3ccc(C(F)(F)F)cc3)C2C1
InChIInChI=1S/C15H19F3N2O2S/c1-2-23(21,22)20-9-12-8-19(14(12)10-20)7-11-3-5-13(6-4-11)15(16,17)18/h3-6,12,14H,2,7-10H2,1H3
InChIKeyQPYZDBJQFYZZMO-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.17
Rot. Bonds4

About 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane

3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 134074330) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
PubChem CID134074330
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
SMILESCCS(=O)(=O)N1CC2CN(Cc3ccc(C(F)(F)F)cc3)C2C1
InChIInChI=1S/C15H19F3N2O2S/c1-2-23(21,22)20-9-12-8-19(14(12)10-20)7-11-3-5-13(6-4-11)15(16,17)18/h3-6,12,14H,2,7-10H2,1H3
InChIKeyQPYZDBJQFYZZMO-UHFFFAOYSA-N
XLogP2.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethylsulfonyl-6-[(2-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 134073274
3-benzylsulfonyl-6-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 131662523
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
methyl 3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 71186497
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 57116775
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanamine
CID 80504637
1-[(3R)-3-methylpiperidin-1-yl]sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 35317151
(2S,4S)-2-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 137340003
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane (CID 134074330) is 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane is CCS(=O)(=O)N1CC2CN(Cc3ccc(C(F)(F)F)cc3)C2C1.
What is the InChIKey of 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is QPYZDBJQFYZZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c1-2-23(21,22)20-9-12-8-19(14(12)10-20)7-11-3-5-13(6-4-11)15(16,17)18/h3-6,12,14H,2,7-10H2,1H3.
What are the key properties of 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane?
3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 348.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 134074330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).