3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid

C20H19F3N2O4S — CID 67163366

IUPAC3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2CN(c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N2O2S.C2HF3O2/c1-19-9-12-10-20(11-16(12)19)13-6-7-15-14-4-2-3-5-17(14)23(21,22)18(15)8-13;3-2(4,5)1(6)7/h2-8,12,16H,9-11H2,1H3;(H,6,7)/t12-,16+;/m0./s1
InChIKeyYZRXTYJTDMMLAB-CVHDTDHSSA-N
MW440.44 g/mol
LogP2.88
Rot. Bonds1

About 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid

3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 67163366) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID67163366
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2CN(c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N2O2S.C2HF3O2/c1-19-9-12-10-20(11-16(12)19)13-6-7-15-14-4-2-3-5-17(14)23(21,22)18(15)8-13;3-2(4,5)1(6)7/h2-8,12,16H,9-11H2,1H3;(H,6,7)/t12-,16+;/m0./s1
InChIKeyYZRXTYJTDMMLAB-CVHDTDHSSA-N
XLogP2.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,7-bis(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)dibenzothiophene 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 87293000
2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]fluoren-9-one
CID 67163039
2,7-bis[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]fluoren-9-one
CID 67164232
5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylphenol
CID 57467092
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
CID 115560400
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 171692867
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 112842476
[2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate
CID 57453851
(1S,11S)-10,14-dimethyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 171673058

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 67163366) is 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid is CN1C[C@H]2CN(c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is YZRXTYJTDMMLAB-CVHDTDHSSA-N. The full InChI is InChI=1S/C18H18N2O2S.C2HF3O2/c1-19-9-12-10-20(11-16(12)19)13-6-7-15-14-4-2-3-5-17(14)23(21,22)18(15)8-13;3-2(4,5)1(6)7/h2-8,12,16H,9-11H2,1H3;(H,6,7)/t12-,16+;/m0./s1.
What are the key properties of 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid?
3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]dibenzothiophene 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67163366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).