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

C22H13ClF4N2O3S — CID 148594510

IUPAC1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H13ClF4N2O3S/c23-17-5-2-6-18(24)21(17)20(30)10-13-7-8-14-12-28-29(19(14)9-13)33(31,32)16-4-1-3-15(11-16)22(25,26)27/h1-9,11-12H,10H2
InChIKeyNBHIUJMRGMACMW-UHFFFAOYSA-N
MW496.87 g/mol
LogP5.51
Rot. Bonds5

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

1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (PubChem CID 148594510) has the molecular formula C22H13ClF4N2O3S and a molecular weight of 496.87 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
PubChem CID148594510
Molecular FormulaC22H13ClF4N2O3S
Molecular Weight496.87 g/mol
Exact Mass496.03
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H13ClF4N2O3S/c23-17-5-2-6-18(24)21(17)20(30)10-13-7-8-14-12-28-29(19(14)9-13)33(31,32)16-4-1-3-15(11-16)22(25,26)27/h1-9,11-12H,10H2
InChIKeyNBHIUJMRGMACMW-UHFFFAOYSA-N
XLogP5.51
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.87
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone 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 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (CID 148594510) is 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is O=C(Cc1ccc2cnn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The InChIKey is NBHIUJMRGMACMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O3S/c23-17-5-2-6-18(24)21(17)20(30)10-13-7-8-14-12-28-29(19(14)9-13)33(31,32)16-4-1-3-15(11-16)22(25,26)27/h1-9,11-12H,10H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
1-(2-chloro-6-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone has a molecular weight of 496.87 g/mol, XLogP of 5.51, 5 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-[1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is sourced from PubChem (CID 148594510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).