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

C22H23F3N2O5S — CID 66785720

IUPAC3-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(OC)c(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O3S.C2HF3O2/c1-3-14-7-8-18(25-2)19(11-14)26(23,24)22-13-16-9-10-21-12-15-5-4-6-17(22)20(15)16;3-2(4,5)1(6)7/h4-8,11,13,21H,3,9-10,12H2,1-2H3;(H,6,7)
InChIKeySJPGCVLEUQLUTK-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.73
Rot. Bonds4

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

3-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66785720) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is 3-(5-ethyl-2-methoxyphenyl)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-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66785720
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Name3-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(OC)c(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N2O3S.C2HF3O2/c1-3-14-7-8-18(25-2)19(11-14)26(23,24)22-13-16-9-10-21-12-15-5-4-6-17(22)20(15)16;3-2(4,5)1(6)7/h4-8,11,13,21H,3,9-10,12H2,1-2H3;(H,6,7)
InChIKeySJPGCVLEUQLUTK-UHFFFAOYSA-N
XLogP3.73
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methoxyphenyl)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-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66785720) is 3-(5-ethyl-2-methoxyphenyl)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-(5-ethyl-2-methoxyphenyl)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-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is CCc1ccc(OC)c(S(=O)(=O)n2cc3c4c(cccc42)CNCC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is SJPGCVLEUQLUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S.C2HF3O2/c1-3-14-7-8-18(25-2)19(11-14)26(23,24)22-13-16-9-10-21-12-15-5-4-6-17(22)20(15)16;3-2(4,5)1(6)7/h4-8,11,13,21H,3,9-10,12H2,1-2H3;(H,6,7).
What are the key properties of 3-(5-ethyl-2-methoxyphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(5-ethyl-2-methoxyphenyl)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 484.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methoxyphenyl)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 66785720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).