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

C21H21F3N2O5S — CID 66786714

IUPAC3-(2-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O3S.C2HF3O2/c1-13-6-7-17(24-2)18(10-13)25(22,23)21-12-15-8-9-20-11-14-4-3-5-16(21)19(14)15;3-2(4,5)1(6)7/h3-7,10,12,20H,8-9,11H2,1-2H3;(H,6,7)
InChIKeyXAKMQVCFAFUQDA-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.47
Rot. Bonds3

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

3-(2-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66786714) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)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-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66786714
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Name3-(2-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N2O3S.C2HF3O2/c1-13-6-7-17(24-2)18(10-13)25(22,23)21-12-15-8-9-20-11-14-4-3-5-16(21)19(14)15;3-2(4,5)1(6)7/h3-7,10,12,20H,8-9,11H2,1-2H3;(H,6,7)
InChIKeyXAKMQVCFAFUQDA-UHFFFAOYSA-N
XLogP3.47
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)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-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66786714) is 3-(2-methoxy-5-methylphenyl)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-methoxy-5-methylphenyl)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-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid is COc1ccc(C)cc1S(=O)(=O)n1cc2c3c(cccc31)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is XAKMQVCFAFUQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.C2HF3O2/c1-13-6-7-17(24-2)18(10-13)25(22,23)21-12-15-8-9-20-11-14-4-3-5-16(21)19(14)15;3-2(4,5)1(6)7/h3-7,10,12,20H,8-9,11H2,1-2H3;(H,6,7).
What are the key properties of 3-(2-methoxy-5-methylphenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(2-methoxy-5-methylphenyl)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 470.47 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)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 66786714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).