(1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide

C13H14F3NO2S — CID 162412396

IUPAC(1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide
SMILESO=S1(=O)C[C@@]2(C(F)(F)F)CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)12-8-17(6-10-4-2-1-3-5-10)7-11(12)20(18,19)9-12/h1-5,11H,6-9H2/t11-,12+/m1/s1
InChIKeyOZXGJDXQMYGWKG-NEPJUHHUSA-N
MW305.32 g/mol
LogP1.85
Rot. Bonds2

About (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide

(1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide (PubChem CID 162412396) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide
PubChem CID162412396
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name(1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide
SMILESO=S1(=O)C[C@@]2(C(F)(F)F)CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)12-8-17(6-10-4-2-1-3-5-10)7-11(12)20(18,19)9-12/h1-5,11H,6-9H2/t11-,12+/m1/s1
InChIKeyOZXGJDXQMYGWKG-NEPJUHHUSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide with MolForge

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Related Compounds

2-[(2-Fluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240163
2-[(2,4-Difluorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53240242
US20240400579, Example 113
CID 168907647
1-(Phenylmethyl)-3-pyrrolidinesulfonyl fluoride
CID 45791749
1-Benzyl-4-(trifluoromethyl)-3-methanesulfonylpyrrolidine
CID 129876881
cis-6-Benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide
CID 162412394
N-ethyl-N-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 53532399
1-benzyl-4-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 57013850
Benzyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 58918803
2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
CID 118699152
1-benzyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylmethyl)-3,6-dihydro-2H-pyridine
CID 129231107
7-Cyclopentyl-2lambda6-thia-7-azaspiro[3.4]octane 2,2-dioxide;trifluoromethylbenzene
CID 168907013

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide?
The IUPAC name of (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide (CID 162412396) is (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide.
What is the SMILES notation for (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide?
The canonical SMILES for (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide is O=S1(=O)C[C@@]2(C(F)(F)F)CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide?
The InChIKey is OZXGJDXQMYGWKG-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)12-8-17(6-10-4-2-1-3-5-10)7-11(12)20(18,19)9-12/h1-5,11H,6-9H2/t11-,12+/m1/s1.
What are the key properties of (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide?
(1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide has a molecular weight of 305.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-1-(trifluoromethyl)-6λ6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide is sourced from PubChem (CID 162412396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).