6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid

C21H23F3N2O4S — CID 155834179

IUPAC6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccccc3)C2C1
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c22-24(23,15-17-9-5-2-6-10-17)21-13-18-12-20(19(18)14-21)11-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-10,18-19H,11-15H2;(H,6,7)
InChIKeyXXODOZWAASNBFG-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.97
Rot. Bonds5

About 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid

6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid (PubChem CID 155834179) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid
PubChem CID155834179
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccccc3)C2C1
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c22-24(23,15-17-9-5-2-6-10-17)21-13-18-12-20(19(18)14-21)11-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-10,18-19H,11-15H2;(H,6,7)
InChIKeyXXODOZWAASNBFG-UHFFFAOYSA-N
XLogP2.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-Ethylsulfonyl-1-[(3-fluorophenyl)methyl]-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742654
(3aR,8aR)-6-benzyl-2,3,3a,4,5,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 127021871
2-[(3aR,8aR)-6-benzyl-1,1-dioxo-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023639
(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
CID 87833162
(1S,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 97401687
(1R,5S)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 97401688
(1S,5R)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 98819294
(1R,5R)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 98819295
(1S,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 124520858
(1R,5S)-3-(benzenesulfonyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 124520859
(1S,5R)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 124779316
(1R,5R)-3-benzylsulfonyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.0]heptane
CID 124779317

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid (CID 155834179) is 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(Cc1ccccc1)N1CC2CN(Cc3ccccc3)C2C1.
What is the InChIKey of 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is XXODOZWAASNBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C2HF3O2/c22-24(23,15-17-9-5-2-6-10-17)21-13-18-12-20(19(18)14-21)11-16-7-3-1-4-8-16;3-2(4,5)1(6)7/h1-10,18-19H,11-15H2;(H,6,7).
What are the key properties of 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid?
6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).