1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone

C24H15ClF4N2O3S — CID 159232127

IUPAC1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESC=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)c3c(F)cccc3Cl)ccc12
InChIInChI=1S/C24H15ClF4N2O3S/c1-2-20-17-10-9-14(12-22(32)23-18(25)7-4-8-19(23)26)11-21(17)31(30-20)35(33,34)16-6-3-5-15(13-16)24(27,28)29/h2-11,13H,1,12H2
InChIKeyRVIAWUFCWRGXDK-UHFFFAOYSA-N
MW522.91 g/mol
LogP6.15
Rot. Bonds6

About 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone

1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (PubChem CID 159232127) has the molecular formula C24H15ClF4N2O3S and a molecular weight of 522.91 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
PubChem CID159232127
Molecular FormulaC24H15ClF4N2O3S
Molecular Weight522.91 g/mol
Exact Mass522.04
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESC=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)c3c(F)cccc3Cl)ccc12
InChIInChI=1S/C24H15ClF4N2O3S/c1-2-20-17-10-9-14(12-22(32)23-18(25)7-4-8-19(23)26)11-21(17)31(30-20)35(33,34)16-6-3-5-15(13-16)24(27,28)29/h2-11,13H,1,12H2
InChIKeyRVIAWUFCWRGXDK-UHFFFAOYSA-N
XLogP6.15
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.91
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (CID 159232127) is 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is C=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)c3c(F)cccc3Cl)ccc12.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The InChIKey is RVIAWUFCWRGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N2O3S/c1-2-20-17-10-9-14(12-22(32)23-18(25)7-4-8-19(23)26)11-21(17)31(30-20)35(33,34)16-6-3-5-15(13-16)24(27,28)29/h2-11,13H,1,12H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone has a molecular weight of 522.91 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is sourced from PubChem (CID 159232127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).