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)

C28H30F6N4O6S — CID 87293000

IUPAC2,7-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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(N3CC4CNCC4C3)cc2-c2ccc(N3CC4CNCC4C3)cc21
InChIInChI=1S/C24H28N4O2S.2C2HF3O2/c29-31(30)23-4-2-19(27-11-15-7-25-8-16(15)12-27)5-22(23)21-3-1-20(6-24(21)31)28-13-17-9-26-10-18(17)14-28;2*3-2(4,5)1(6)7/h1-6,15-18,25-26H,7-14H2;2*(H,6,7)
InChIKeyJTKUCLRDHPSFDJ-UHFFFAOYSA-N
MW664.63 g/mol
LogP3.08
Rot. Bonds2

About 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)

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) (PubChem CID 87293000) has the molecular formula C28H30F6N4O6S and a molecular weight of 664.63 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2,7-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)
PubChem CID87293000
Molecular FormulaC28H30F6N4O6S
Molecular Weight664.63 g/mol
Exact Mass664.18
IUPAC Name2,7-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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(N3CC4CNCC4C3)cc2-c2ccc(N3CC4CNCC4C3)cc21
InChIInChI=1S/C24H28N4O2S.2C2HF3O2/c29-31(30)23-4-2-19(27-11-15-7-25-8-16(15)12-27)5-22(23)21-3-1-20(6-24(21)31)28-13-17-9-26-10-18(17)14-28;2*3-2(4,5)1(6)7/h1-6,15-18,25-26H,7-14H2;2*(H,6,7)
InChIKeyJTKUCLRDHPSFDJ-UHFFFAOYSA-N
XLogP3.08
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.63
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Related Compounds

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
(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592603
pyrrolidine-3,4-diol;2,2,2-trifluoroacetic acid
CID 175175789
4-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 147274255
1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175834554
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
CID 115560400
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid
CID 126796324
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 71493996
[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid
CID 177362396
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-nitroaniline
CID 114042508
3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
CID 162316669

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(N3CC4CNCC4C3)cc2-c2ccc(N3CC4CNCC4C3)cc21.
What is the InChIKey of 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)?
The InChIKey is JTKUCLRDHPSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S.2C2HF3O2/c29-31(30)23-4-2-19(27-11-15-7-25-8-16(15)12-27)5-22(23)21-3-1-20(6-24(21)31)28-13-17-9-26-10-18(17)14-28;2*3-2(4,5)1(6)7/h1-6,15-18,25-26H,7-14H2;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 664.63 g/mol, XLogP of 3.08, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 87293000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).