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

C19H15ClF4N2O4S — CID 66787362

IUPAC3-(3-chloro-4-fluorophenyl)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)(c1ccc(F)c(Cl)c1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C17H14ClFN2O2S.C2HF3O2/c18-14-8-13(4-5-15(14)19)24(22,23)21-10-12-6-7-20-9-11-2-1-3-16(21)17(11)12;3-2(4,5)1(6)7/h1-5,8,10,20H,6-7,9H2;(H,6,7)
InChIKeyODVPEMJVLYMXGI-UHFFFAOYSA-N
MW478.85 g/mol
LogP3.95
Rot. Bonds2

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

3-(3-chloro-4-fluorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (PubChem CID 66787362) has the molecular formula C19H15ClF4N2O4S and a molecular weight of 478.85 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid
PubChem CID66787362
Molecular FormulaC19H15ClF4N2O4S
Molecular Weight478.85 g/mol
Exact Mass478.04
IUPAC Name3-(3-chloro-4-fluorophenyl)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)(c1ccc(F)c(Cl)c1)n1cc2c3c(cccc31)CNCC2
InChIInChI=1S/C17H14ClFN2O2S.C2HF3O2/c18-14-8-13(4-5-15(14)19)24(22,23)21-10-12-6-7-20-9-11-2-1-3-16(21)17(11)12;3-2(4,5)1(6)7/h1-5,8,10,20H,6-7,9H2;(H,6,7)
InChIKeyODVPEMJVLYMXGI-UHFFFAOYSA-N
XLogP3.95
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid (CID 66787362) is 3-(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)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)(c1ccc(F)c(Cl)c1)n1cc2c3c(cccc31)CNCC2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
The InChIKey is ODVPEMJVLYMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S.C2HF3O2/c18-14-8-13(4-5-15(14)19)24(22,23)21-10-12-6-7-20-9-11-2-1-3-16(21)17(11)12;3-2(4,5)1(6)7/h1-5,8,10,20H,6-7,9H2;(H,6,7).
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene;2,2,2-trifluoroacetic acid?
3-(3-chloro-4-fluorophenyl)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 478.85 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)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 66787362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).