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

C24H27F3N2O5S — CID 66785120

IUPAC3-(2-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(C(C)C)cc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N2O3S.C2HF3O2/c1-4-27-20-9-8-16(15(2)3)12-21(20)28(25,26)24-14-18-10-11-23-13-17-6-5-7-19(24)22(17)18;3-2(4,5)1(6)7/h5-9,12,14-15,23H,4,10-11,13H2,1-3H3;(H,6,7)
InChIKeyVUJPOLGWPVENDY-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.68
Rot. Bonds5

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

3-(2-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66785120) has the molecular formula C24H27F3N2O5S and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-(2-ethoxy-5-propan-2-ylphenyl)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-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66785120
Molecular FormulaC24H27F3N2O5S
Molecular Weight512.55 g/mol
Exact Mass512.16
IUPAC Name3-(2-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(C(C)C)cc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N2O3S.C2HF3O2/c1-4-27-20-9-8-16(15(2)3)12-21(20)28(25,26)24-14-18-10-11-23-13-17-6-5-7-19(24)22(17)18;3-2(4,5)1(6)7/h5-9,12,14-15,23H,4,10-11,13H2,1-3H3;(H,6,7)
InChIKeyVUJPOLGWPVENDY-UHFFFAOYSA-N
XLogP4.68
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-propan-2-ylphenyl)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-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66785120) is 3-(2-ethoxy-5-propan-2-ylphenyl)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-ethoxy-5-propan-2-ylphenyl)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-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is CCOc1ccc(C(C)C)cc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is VUJPOLGWPVENDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S.C2HF3O2/c1-4-27-20-9-8-16(15(2)3)12-21(20)28(25,26)24-14-18-10-11-23-13-17-6-5-7-19(24)22(17)18;3-2(4,5)1(6)7/h5-9,12,14-15,23H,4,10-11,13H2,1-3H3;(H,6,7).
What are the key properties of 3-(2-ethoxy-5-propan-2-ylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(2-ethoxy-5-propan-2-ylphenyl)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 512.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-propan-2-ylphenyl)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 66785120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).