3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid

C21H17F3N2O5S — CID 66786521

IUPAC3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cc2ccccc2o1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C19H16N2O3S.C2HF3O2/c22-25(23,18-10-13-4-1-2-7-17(13)24-18)21-12-15-8-9-20-11-14-5-3-6-16(21)19(14)15;3-2(4,5)1(6)7/h1-7,10,12,20H,8-9,11H2;(H,6,7)
InChIKeyPPRBBNHXRUHXFJ-UHFFFAOYSA-N
MW466.44 g/mol
LogP3.90
Rot. Bonds2

About 3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid

3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66786521) has the molecular formula C21H17F3N2O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66786521
Molecular FormulaC21H17F3N2O5S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Name3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cc2ccccc2o1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C19H16N2O3S.C2HF3O2/c22-25(23,18-10-13-4-1-2-7-17(13)24-18)21-12-15-8-9-20-11-14-5-3-6-16(21)19(14)15;3-2(4,5)1(6)7/h1-7,10,12,20H,8-9,11H2;(H,6,7)
InChIKeyPPRBBNHXRUHXFJ-UHFFFAOYSA-N
XLogP3.90
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(1-benzofuran-2-ylsulfonyl)-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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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylsulfonyl)-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-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66786521) is 3-(1-benzofuran-2-ylsulfonyl)-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-(1-benzofuran-2-ylsulfonyl)-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-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cc2ccccc2o1)n1cc2c3c(cccc31)CNCC2.
What is the InChIKey of 3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is PPRBBNHXRUHXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S.C2HF3O2/c22-25(23,18-10-13-4-1-2-7-17(13)24-18)21-12-15-8-9-20-11-14-5-3-6-16(21)19(14)15;3-2(4,5)1(6)7/h1-7,10,12,20H,8-9,11H2;(H,6,7).
What are the key properties of 3-(1-benzofuran-2-ylsulfonyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(1-benzofuran-2-ylsulfonyl)-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 466.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylsulfonyl)-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 66786521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).