1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone

C22H13ClF4N2O3S — CID 157228939

IUPAC1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H13ClF4N2O3S/c23-17-2-1-3-18(24)21(17)20(30)11-13-4-5-14-12-28-29(19(14)10-13)33(31,32)16-8-6-15(7-9-16)22(25,26)27/h1-10,12H,11H2
InChIKeyATWNOKITPXFUDF-UHFFFAOYSA-N
MW496.87 g/mol
LogP5.51
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone

1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (PubChem CID 157228939) 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-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
PubChem CID157228939
Molecular FormulaC22H13ClF4N2O3S
Molecular Weight496.87 g/mol
Exact Mass496.03
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2cnn(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C22H13ClF4N2O3S/c23-17-2-1-3-18(24)21(17)20(30)11-13-4-5-14-12-28-29(19(14)10-13)33(31,32)16-8-6-15(7-9-16)22(25,26)27/h1-10,12H,11H2
InChIKeyATWNOKITPXFUDF-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

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Related Compounds

1-(2-chloro-6-fluorophenyl)-2-[1-(4-chloro-3-fluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161122540
1-(2-chloro-6-fluorophenyl)-2-[1-(2,6-difluorophenyl)sulfonylindazol-6-yl]ethanone
CID 161284199
methyl 4-[6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]indazol-1-yl]sulfonylbenzoate
CID 161172445
1-(2-chloro-6-fluorophenyl)-2-[1-[[3-(trifluoromethyl)phenyl]methylsulfonyl]indazol-6-yl]ethanone
CID 147369142
2-[1-(3-tert-butylphenyl)sulfonylindazol-6-yl]-1-(2,6-dichlorophenyl)ethanone
CID 160609969
1-(2,6-difluorophenyl)-2-[1-[3-(trifluoromethoxy)phenyl]sulfonylindazol-6-yl]ethanone
CID 161326533
6-[2-(2-chloro-6-fluorophenyl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylindazole-3-carbaldehyde
CID 157187287
1-(2-chloro-6-fluorophenyl)-2-[3-ethenyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
CID 159232127
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonylpyrazolo[4,3-c]pyridin-6-yl]benzamide
CID 118033506
2-chloro-N-[1-(3-chlorophenyl)sulfonylindazol-6-yl]-6-(trifluoromethyl)benzamide
CID 69282264
2-chloro-N-[1-(3-chlorophenyl)sulfonylpyrazolo[4,3-c]pyridin-6-yl]-6-fluorobenzamide
CID 118033522
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 157188951

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (CID 157228939) is 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is O=C(Cc1ccc2cnn(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The InChIKey is ATWNOKITPXFUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O3S/c23-17-2-1-3-18(24)21(17)20(30)11-13-4-5-14-12-28-29(19(14)10-13)33(31,32)16-8-6-15(7-9-16)22(25,26)27/h1-10,12H,11H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
1-(2-chloro-6-fluorophenyl)-2-[1-[4-(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-[4-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is sourced from PubChem (CID 157228939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).