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

C24H17ClF4N2O5S — CID 157187288

IUPAC1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2c(C(O)CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C24H17ClF4N2O5S/c25-17-5-2-6-18(26)22(17)20(33)10-13-7-8-16-19(9-13)31(30-23(16)21(34)12-32)37(35,36)15-4-1-3-14(11-15)24(27,28)29/h1-9,11,21,32,34H,10,12H2
InChIKeyHWXVXLKJPAZAKR-UHFFFAOYSA-N
MW556.92 g/mol
LogP4.54
Rot. Bonds7

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

1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (PubChem CID 157187288) has the molecular formula C24H17ClF4N2O5S and a molecular weight of 556.92 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
PubChem CID157187288
Molecular FormulaC24H17ClF4N2O5S
Molecular Weight556.92 g/mol
Exact Mass556.05
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone
SMILESO=C(Cc1ccc2c(C(O)CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C24H17ClF4N2O5S/c25-17-5-2-6-18(26)22(17)20(33)10-13-7-8-16-19(9-13)31(30-23(16)21(34)12-32)37(35,36)15-4-1-3-14(11-15)24(27,28)29/h1-9,11,21,32,34H,10,12H2
InChIKeyHWXVXLKJPAZAKR-UHFFFAOYSA-N
XLogP4.54
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone (CID 157187288) is 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is O=C(Cc1ccc2c(C(O)CO)nn(S(=O)(=O)c3cccc(C(F)(F)F)c3)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
The InChIKey is HWXVXLKJPAZAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N2O5S/c25-17-5-2-6-18(26)22(17)20(33)10-13-7-8-16-19(9-13)31(30-23(16)21(34)12-32)37(35,36)15-4-1-3-14(11-15)24(27,28)29/h1-9,11,21,32,34H,10,12H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone?
1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone has a molecular weight of 556.92 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-[3-(1,2-dihydroxyethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]ethanone is sourced from PubChem (CID 157187288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).