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

C19H16ClF3N2O4S — CID 66785914

IUPAC3-(3-chlorophenyl)sulfonyl-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)(c1cccc(Cl)c1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C17H15ClN2O2S.C2HF3O2/c18-14-4-2-5-15(9-14)23(21,22)20-11-13-7-8-19-10-12-3-1-6-16(20)17(12)13;3-2(4,5)1(6)7/h1-6,9,11,19H,7-8,10H2;(H,6,7)
InChIKeyGBRPJSFZUUSRFR-UHFFFAOYSA-N
MW460.86 g/mol
LogP3.81
Rot. Bonds2

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

3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66785914) has the molecular formula C19H16ClF3N2O4S and a molecular weight of 460.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)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-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66785914
Molecular FormulaC19H16ClF3N2O4S
Molecular Weight460.86 g/mol
Exact Mass460.05
IUPAC Name3-(3-chlorophenyl)sulfonyl-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)(c1cccc(Cl)c1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C17H15ClN2O2S.C2HF3O2/c18-14-4-2-5-15(9-14)23(21,22)20-11-13-7-8-19-10-12-3-1-6-16(20)17(12)13;3-2(4,5)1(6)7/h1-6,9,11,19H,7-8,10H2;(H,6,7)
InChIKeyGBRPJSFZUUSRFR-UHFFFAOYSA-N
XLogP3.81
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)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-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66785914) is 3-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)sulfonyl-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)(c1cccc(Cl)c1)n1cc2c3c(cccc31)CNCC2.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is GBRPJSFZUUSRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S.C2HF3O2/c18-14-4-2-5-15(9-14)23(21,22)20-11-13-7-8-19-10-12-3-1-6-16(20)17(12)13;3-2(4,5)1(6)7/h1-6,9,11,19H,7-8,10H2;(H,6,7).
What are the key properties of 3-(3-chlorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(3-chlorophenyl)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 460.86 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)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 66785914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).