3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid

C19H19F3N2O5S — CID 66787217

IUPAC3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)c(C)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2O3S.C2HF3O2/c1-11-8-16(12(2)22-11)23(20,21)19-10-14-6-7-18-9-13-4-3-5-15(19)17(13)14;3-2(4,5)1(6)7/h3-5,8,10,18H,6-7,9H2,1-2H3;(H,6,7)
InChIKeyJPDLIBUYFBDITQ-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.37
Rot. Bonds2

About 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid

3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66787217) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66787217
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC Name3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)c(C)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2O3S.C2HF3O2/c1-11-8-16(12(2)22-11)23(20,21)19-10-14-6-7-18-9-13-4-3-5-15(19)17(13)14;3-2(4,5)1(6)7/h3-5,8,10,18H,6-7,9H2,1-2H3;(H,6,7)
InChIKeyJPDLIBUYFBDITQ-UHFFFAOYSA-N
XLogP3.37
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 172436577
CID 172436577
CID 2738612
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CID 24743563
CID 24743563
CID 24743564
CID 24743564
CID 24743633
CID 24743633
CID 24743634
CID 24743634
CID 66785120
CID 66785120
CID 66785720
CID 66785720
CID 66785945
CID 66785945
CID 66786250
CID 66786250
CID 66786521
CID 66786521
CID 66786714
CID 66786714

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66787217) is 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is Cc1cc(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)c(C)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is JPDLIBUYFBDITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S.C2HF3O2/c1-11-8-16(12(2)22-11)23(20,21)19-10-14-6-7-18-9-13-4-3-5-15(19)17(13)14;3-2(4,5)1(6)7/h3-5,8,10,18H,6-7,9H2,1-2H3;(H,6,7).
What are the key properties of 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid has a molecular weight of 444.43 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylfuran-3-yl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66787217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).